MMsINC Database Search


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MMsINC code: MMs00681515

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ncccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4016 kcal/mol

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

Topological Properties
Globularity: 0.00595016	Sterimol/B1: 1.969	Sterimol/B2: 2.37812	Sterimol/B3: 2.51224
Sterimol/B4: 7.22933	Sterimol/L: 16.1118

Surface and Volume Properties
Accessible surface: 509.112	Positive charged surface: 285.817	Negative charged surface: 223.295	Volume: 253.75
Hydrophobic surface: 452.651	Hydrophilic surface: 56.461

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.