MMsINC Database Search


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MMsINC code: MMs02339505

Type: Neutral
Formula: C₁₄H₁₃ClO

SMILES:

Clc1cc(ccc1)Cc1cc(C)c(O)cc1

InChI:

InChI=1/C14H13ClO/c1-10-7-12(5-6-14(10)16)8-11-3-2-4-13(15)9-11/h2-7,9,16H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.717 kcal/mol

Physical Properties
Molecular Weight: 232.71 g/mol	logS: -4.03407	SlogP: 3.94479	Reactive groups: 0

Topological Properties
Globularity: 0.122834	Sterimol/B1: 2.93605	Sterimol/B2: 3.40986	Sterimol/B3: 4.10612
Sterimol/B4: 6.00882	Sterimol/L: 12.4118

Surface and Volume Properties
Accessible surface: 451.202	Positive charged surface: 236.609	Negative charged surface: 214.594	Volume: 227.625
Hydrophobic surface: 407.134	Hydrophilic surface: 44.068

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.