MMsINC Database Search


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MMsINC code: MMs02151301

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1)-c1nc2oc(C(OCC)=O)c(N)c2c(c1)-c1occc1

InChI:

InChI=1/C20H15ClN2O4/c1-2-25-20(24)18-17(22)16-13(15-4-3-9-26-15)10-14(23-19(16)27-18)11-5-7-12(21)8-6-11/h3-10H,2,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3454 kcal/mol

Physical Properties
Molecular Weight: 382.803 g/mol	logS: -8.04261	SlogP: 5.1671	Reactive groups: 0

Topological Properties
Globularity: 0.0145547	Sterimol/B1: 2.82598	Sterimol/B2: 2.93938	Sterimol/B3: 3.45681
Sterimol/B4: 10.1629	Sterimol/L: 18.0421

Surface and Volume Properties
Accessible surface: 630.528	Positive charged surface: 330.831	Negative charged surface: 288.478	Volume: 338.625
Hydrophobic surface: 490.787	Hydrophilic surface: 139.741

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

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

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Ions/Tautomers related molecules: no related molecules available.