MMsINC Database Search


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MMsINC code: MMs03280817

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

ClCCC(=O)Nc1cc(ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5713 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -3.22331	SlogP: 2.81637	Reactive groups: 1

Topological Properties
Globularity: 0.0392002	Sterimol/B1: 2.2098	Sterimol/B2: 2.23305	Sterimol/B3: 3.37133
Sterimol/B4: 5.72775	Sterimol/L: 15.1813

Surface and Volume Properties
Accessible surface: 441.295	Positive charged surface: 259.721	Negative charged surface: 181.574	Volume: 206.25
Hydrophobic surface: 303.309	Hydrophilic surface: 137.986

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.