MMsINC Database Search


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MMsINC code: MMs02676658

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccc(cc1)C(O)CC=C

InChI:

InChI=1/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.173 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.58179	SlogP: 3.045	Reactive groups: 0

Topological Properties
Globularity: 0.0723973	Sterimol/B1: 2.25099	Sterimol/B2: 3.43448	Sterimol/B3: 3.91342
Sterimol/B4: 4.04234	Sterimol/L: 13.5803

Surface and Volume Properties
Accessible surface: 388.916	Positive charged surface: 184.899	Negative charged surface: 204.017	Volume: 180.75
Hydrophobic surface: 303.391	Hydrophilic surface: 85.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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.