MMsINC Database Search


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MMsINC code: MMs03159760

Type: Neutral
Formula: C₁₂H₁₃ClN₂O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCCOC

InChI:

InChI=1/C12H13ClN2O2/c1-17-5-4-14-12(16)11-7-8-6-9(13)2-3-10(8)15-11/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3344 kcal/mol

Physical Properties
Molecular Weight: 252.701 g/mol	logS: -2.85076	SlogP: 2.1975	Reactive groups: 0

Topological Properties
Globularity: 0.0190826	Sterimol/B1: 2.35493	Sterimol/B2: 2.50449	Sterimol/B3: 3.37275
Sterimol/B4: 6.16062	Sterimol/L: 16.4141

Surface and Volume Properties
Accessible surface: 490.174	Positive charged surface: 290.485	Negative charged surface: 193.854	Volume: 230
Hydrophobic surface: 411.152	Hydrophilic surface: 79.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.