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CHEMBLOCK-ZINC04581216

MMsINC code: MMs00559589

Type: Ionized
Formula: C₂₅H₂₂NO₅-

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C25H23NO5/c1-2-30-17-13-11-16(12-14-17)20(15-23(27)28)26-25(29)24-18-7-3-5-9-21(18)31-22-10-6-4-8-19(22)24/h3-14,20,24H,2,15H2,1H3,(H,26,29)(H,27,28)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7565 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 416.453 g/mol	logS: -6.06759	SlogP: 3.4159	Reactive groups: 0

Topological Properties
Globularity: 0.0465464	Sterimol/B1: 2.85022	Sterimol/B2: 3.88828	Sterimol/B3: 5.34739
Sterimol/B4: 8.57143	Sterimol/L: 18.8319

Surface and Volume Properties
Accessible surface: 687.862	Positive charged surface: 390.73	Negative charged surface: 297.131	Volume: 399.875
Hydrophobic surface: 544.496	Hydrophilic surface: 143.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00559588
CHEMBLOCK-ZINC04581216