MMsINC Database Search


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MMsINC code: MMs03329784

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1c2c(C=C(C2NC(=O)C)c2ccccc2)ccc1

InChI:

InChI=1/C17H14ClNO/c1-11(20)19-17-14(12-6-3-2-4-7-12)10-13-8-5-9-15(18)16(13)17/h2-10,17H,1H3,(H,19,20)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6777 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.67837	SlogP: 4.1669	Reactive groups: 0

Topological Properties
Globularity: 0.130187	Sterimol/B1: 2.2109	Sterimol/B2: 2.8187	Sterimol/B3: 4.42997
Sterimol/B4: 8.78656	Sterimol/L: 13.9909

Surface and Volume Properties
Accessible surface: 500.899	Positive charged surface: 267.135	Negative charged surface: 233.764	Volume: 270.625
Hydrophobic surface: 471.755	Hydrophilic surface: 29.144

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