MMsINC Database Search


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MMsINC code: MMs02659397

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ncccc1NC(=O)COc1ccccc1C

InChI:

InChI=1/C14H13ClN2O2/c1-10-5-2-3-7-12(10)19-9-13(18)17-11-6-4-8-16-14(11)15/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1835 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.37957	SlogP: 3.06092	Reactive groups: 0

Topological Properties
Globularity: 0.0161015	Sterimol/B1: 1.9963	Sterimol/B2: 2.7869	Sterimol/B3: 2.90825
Sterimol/B4: 7.26771	Sterimol/L: 16.258

Surface and Volume Properties
Accessible surface: 508.137	Positive charged surface: 282.169	Negative charged surface: 225.969	Volume: 252.5
Hydrophobic surface: 444.045	Hydrophilic surface: 64.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.