MMsINC Database Search


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MMsINC code: MMs00298134

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccc(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C15H14ClNO2/c16-13-6-8-14(9-7-13)19-11-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.378 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.11002	SlogP: 3.3016	Reactive groups: 0

Topological Properties
Globularity: 0.0438129	Sterimol/B1: 3.11329	Sterimol/B2: 3.61709	Sterimol/B3: 3.61966
Sterimol/B4: 5.12161	Sterimol/L: 17.9039

Surface and Volume Properties
Accessible surface: 534.082	Positive charged surface: 276.304	Negative charged surface: 257.778	Volume: 260
Hydrophobic surface: 471.174	Hydrophilic surface: 62.908

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.