MMsINC Database Search


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MMsINC code: MMs00595854

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C1(O)N(CC=C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14ClNO2/c1-2-11-19-16(20)14-5-3-4-6-15(14)17(19,21)12-7-9-13(18)10-8-12/h2-10,21H,1,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.003 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.39926	SlogP: 3.4867	Reactive groups: 0

Topological Properties
Globularity: 0.288022	Sterimol/B1: 2.2997	Sterimol/B2: 2.71058	Sterimol/B3: 5.21739
Sterimol/B4: 9.78867	Sterimol/L: 11.8168

Surface and Volume Properties
Accessible surface: 508.748	Positive charged surface: 240.675	Negative charged surface: 268.073	Volume: 279.25
Hydrophobic surface: 402.437	Hydrophilic surface: 106.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.