MMsINC Database Search


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MMsINC code: MMs00774932

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1cc(ccc1)CNCc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2597 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -3.59697	SlogP: 3.8608	Reactive groups: 0

Topological Properties
Globularity: 0.108453	Sterimol/B1: 2.47279	Sterimol/B2: 3.16509	Sterimol/B3: 4.72471
Sterimol/B4: 5.80437	Sterimol/L: 15.6023

Surface and Volume Properties
Accessible surface: 524.511	Positive charged surface: 274.134	Negative charged surface: 250.377	Volume: 258.375
Hydrophobic surface: 401.682	Hydrophilic surface: 122.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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.