MMsINC Database Search


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MMsINC code: MMs03301917

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C17H16ClNO/c1-13-2-4-14(5-3-13)8-11-17(20)19-12-15-6-9-16(18)10-7-15/h2-11H,12H2,1H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5283 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -5.01294	SlogP: 4.24442	Reactive groups: 0

Topological Properties
Globularity: 0.0346665	Sterimol/B1: 3.20572	Sterimol/B2: 3.61741	Sterimol/B3: 3.62019
Sterimol/B4: 5.76757	Sterimol/L: 18.6773

Surface and Volume Properties
Accessible surface: 564.451	Positive charged surface: 277.538	Negative charged surface: 286.913	Volume: 284.125
Hydrophobic surface: 509.497	Hydrophilic surface: 54.954

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