MMsINC Database Search


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MMsINC code: MMs02687358

Type: Neutral
Formula: C₁₇H₁₄ClNO

SMILES:

Clc1ccc(cc1)C1N(C(=O)C=C1C)c1ccccc1

InChI:

InChI=1/C17H14ClNO/c1-12-11-16(20)19(15-5-3-2-4-6-15)17(12)13-7-9-14(18)10-8-13/h2-11,17H,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9914 kcal/mol

Physical Properties
Molecular Weight: 283.758 g/mol	logS: -4.65478	SlogP: 4.4697	Reactive groups: 0

Topological Properties
Globularity: 0.195909	Sterimol/B1: 2.83845	Sterimol/B2: 3.23998	Sterimol/B3: 4.85997
Sterimol/B4: 8.47238	Sterimol/L: 11.756

Surface and Volume Properties
Accessible surface: 493.684	Positive charged surface: 239.35	Negative charged surface: 254.335	Volume: 272
Hydrophobic surface: 456.411	Hydrophilic surface: 37.273

Pharmacophoric Properties
Hydrogen bond donors: 0	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.