MMsINC Database Search


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MMsINC code: MMs03147760

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCC(=O)Nc1ccccc1CC

InChI:

InChI=1/C11H14ClNO/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9576 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.90986	SlogP: 2.81637	Reactive groups: 1

Topological Properties
Globularity: 0.0635295	Sterimol/B1: 2.20217	Sterimol/B2: 2.54816	Sterimol/B3: 3.47595
Sterimol/B4: 7.52014	Sterimol/L: 13.0889

Surface and Volume Properties
Accessible surface: 436.633	Positive charged surface: 244.39	Negative charged surface: 192.244	Volume: 206.5
Hydrophobic surface: 311.788	Hydrophilic surface: 124.845

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.