MMsINC Database Search


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MMsINC code: MMs03374921

Type: Neutral
Formula: C₁₅H₁₅ClO

SMILES:

Clc1cc(Oc2ccc(cc2)C(C)C)ccc1

InChI:

InChI=1/C15H15ClO/c1-11(2)12-6-8-14(9-7-12)17-15-5-3-4-13(16)10-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3433 kcal/mol

Physical Properties
Molecular Weight: 246.737 g/mol	logS: -5.40624	SlogP: 5.2557	Reactive groups: 0

Topological Properties
Globularity: 0.103385	Sterimol/B1: 3.34894	Sterimol/B2: 3.48004	Sterimol/B3: 4.41777
Sterimol/B4: 5.09993	Sterimol/L: 14.0058

Surface and Volume Properties
Accessible surface: 483.678	Positive charged surface: 258.121	Negative charged surface: 225.557	Volume: 247.875
Hydrophobic surface: 442.794	Hydrophilic surface: 40.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.