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PUBCHEM-ZINC01481830

MMsINC code: MMs02812097

Type: Ionized
Formula: C₂₅H₂₄NO₅-

SMILES:

O1c2c(N(c3c1cccc3)CCOc1ccc(cc1)CC(OCC)C(=O)[O-])cccc2

InChI:

InChI=1/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/p-1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.781 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.469 g/mol	logS: -6.29099	SlogP: 3.70687	Reactive groups: 0

Topological Properties
Globularity: 0.0637352	Sterimol/B1: 3.14471	Sterimol/B2: 4.46278	Sterimol/B3: 5.16813
Sterimol/B4: 7.56814	Sterimol/L: 18.0979

Surface and Volume Properties
Accessible surface: 715.355	Positive charged surface: 436.155	Negative charged surface: 279.2	Volume: 410
Hydrophobic surface: 603.628	Hydrophilic surface: 111.727

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02812096
PUBCHEM-ZINC01481830