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BACHEM-ZINC02392283

MMsINC code: MMs00483138

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccccc1)(C(=O)[O-])C

InChI:

InChI=1/C25H23NO4/c1-25(23(27)28,15-17-9-3-2-4-10-17)26-24(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22H,15-16H2,1H3,(H,26,29)(H,27,28)/p-1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.50551	SlogP: 3.27637	Reactive groups: 0

Topological Properties
Globularity: 0.0346844	Sterimol/B1: 3.407	Sterimol/B2: 3.76297	Sterimol/B3: 4.04197
Sterimol/B4: 7.9743	Sterimol/L: 20.1636

Surface and Volume Properties
Accessible surface: 680.058	Positive charged surface: 360.555	Negative charged surface: 309.362	Volume: 392.875
Hydrophobic surface: 568.742	Hydrophilic surface: 111.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00483137
BACHEM-ZINC02392283