MMsINC Database Search


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MMsINC code: MMs03512931

Type: Neutral
Formula: C₁₁H₁₂ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCC

InChI:

InChI=1/C11H12ClNO/c1-2-13-11(14)7-6-9-4-3-5-10(12)8-9/h3-8H,2H2,1H3,(H,13,14)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2476 kcal/mol

Physical Properties
Molecular Weight: 209.676 g/mol	logS: -3.09833	SlogP: 2.4893	Reactive groups: 0

Topological Properties
Globularity: 0.00907363	Sterimol/B1: 2.37462	Sterimol/B2: 2.37586	Sterimol/B3: 4.52314
Sterimol/B4: 4.5489	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 442.606	Positive charged surface: 227.757	Negative charged surface: 214.849	Volume: 205.25
Hydrophobic surface: 366.804	Hydrophilic surface: 75.802

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.