MMsINC Database Search


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MMsINC code: MMs02863634

Type: Neutral
Formula: C₁₀H₉ClO

SMILES:

Clc1ccc(cc1)C(O)(C#C)C

InChI:

InChI=1/C10H9ClO/c1-3-10(2,12)8-4-6-9(11)7-5-8/h1,4-7,12H,2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1003 kcal/mol

Physical Properties
Molecular Weight: 180.634 g/mol	logS: -3.13605	SlogP: 2.49221	Reactive groups: 0

Topological Properties
Globularity: 0.226843	Sterimol/B1: 2.40283	Sterimol/B2: 2.41609	Sterimol/B3: 4.80698
Sterimol/B4: 5.07789	Sterimol/L: 11.2308

Surface and Volume Properties
Accessible surface: 381.27	Positive charged surface: 152.146	Negative charged surface: 229.123	Volume: 175.5
Hydrophobic surface: 324.761	Hydrophilic surface: 56.509

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.