MMsINC Database Search


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MMsINC code: MMs02228575

Type: Neutral
Formula: C₁₄H₁₆ClNO

SMILES:

Clc1ccc(cc1)/C(=C(/C(=O)NC1CC1)\C)/C

InChI:

InChI=1/C14H16ClNO/c1-9(11-3-5-12(15)6-4-11)10(2)14(17)16-13-7-8-13/h3-6,13H,7-8H2,1-2H3,(H,16,17)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7621 kcal/mol

Physical Properties
Molecular Weight: 249.741 g/mol	logS: -3.67085	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.111539	Sterimol/B1: 2.29232	Sterimol/B2: 3.20273	Sterimol/B3: 3.57413
Sterimol/B4: 8.58599	Sterimol/L: 12.4797

Surface and Volume Properties
Accessible surface: 490.403	Positive charged surface: 274.636	Negative charged surface: 215.767	Volume: 247.375
Hydrophobic surface: 425.472	Hydrophilic surface: 64.931

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.