MMsINC Database Search


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MMsINC code: MMs02628457

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1cc2c(cc1)C(=O)N(C=C2)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C18H14ClNO2/c1-12(17(21)13-5-3-2-4-6-13)20-10-9-14-11-15(19)7-8-16(14)18(20)22/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2396 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -4.98074	SlogP: 4.0379	Reactive groups: 0

Topological Properties
Globularity: 0.0881233	Sterimol/B1: 2.13583	Sterimol/B2: 4.14319	Sterimol/B3: 4.16093
Sterimol/B4: 5.70075	Sterimol/L: 17.4937

Surface and Volume Properties
Accessible surface: 528.446	Positive charged surface: 247.88	Negative charged surface: 280.566	Volume: 289.875
Hydrophobic surface: 455.404	Hydrophilic surface: 73.042

Pharmacophoric Properties
Hydrogen bond donors: 0	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.