MMsINC Database Search


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MMsINC code: MMs00848309

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1cc(C(C)c2ccccc2)c(O)cc1

InChI:

InChI=1/C14H13ClO/c1-10(11-5-3-2-4-6-11)13-9-12(15)7-8-14(13)16/h2-10,16H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9547 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -4.07537	SlogP: 4.1974	Reactive groups: 0

Topological Properties
Globularity: 0.282219	Sterimol/B1: 2.04533	Sterimol/B2: 4.27169	Sterimol/B3: 5.2684
Sterimol/B4: 5.66872	Sterimol/L: 11.7103

Surface and Volume Properties
Accessible surface: 437.03	Positive charged surface: 217.231	Negative charged surface: 219.799	Volume: 225
Hydrophobic surface: 379.382	Hydrophilic surface: 57.648

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.