MMsINC Database Search


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MMsINC code: MMs00488795

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(OCC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C15H14ClNO2/c1-11-3-2-4-13(9-11)17-15(18)10-19-14-7-5-12(16)6-8-14/h2-9H,10H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2918 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.6399	SlogP: 3.66592	Reactive groups: 0

Topological Properties
Globularity: 0.0163669	Sterimol/B1: 2.17267	Sterimol/B2: 2.53776	Sterimol/B3: 3.19261
Sterimol/B4: 5.53016	Sterimol/L: 18.1787

Surface and Volume Properties
Accessible surface: 518.259	Positive charged surface: 269.543	Negative charged surface: 248.716	Volume: 260.25
Hydrophobic surface: 463.504	Hydrophilic surface: 54.755

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.