MMsINC Database Search


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MMsINC code: MMs03289691

Type: Neutral
Formula: C₁₄H₁₈ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCCCCC

InChI:

InChI=1/C14H18ClNO/c1-2-3-6-11-16-14(17)10-9-12-7-4-5-8-13(12)15/h4-5,7-10H,2-3,6,11H2,1H3,(H,16,17)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3233 kcal/mol

Physical Properties
Molecular Weight: 251.757 g/mol	logS: -4.33054	SlogP: 3.6596	Reactive groups: 0

Topological Properties
Globularity: 0.0100222	Sterimol/B1: 2.37559	Sterimol/B2: 2.37745	Sterimol/B3: 4.13483
Sterimol/B4: 4.97268	Sterimol/L: 18.3306

Surface and Volume Properties
Accessible surface: 530.402	Positive charged surface: 307.38	Negative charged surface: 223.022	Volume: 256.375
Hydrophobic surface: 454.602	Hydrophilic surface: 75.8

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.