MMsINC Database Search


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MMsINC code: MMs02839186

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

Oc1cc(cc(c1)C)C(C)C

InChI:

InChI=1/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9729 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -3.00121	SlogP: 2.82402	Reactive groups: 0

Topological Properties
Globularity: 0.14974	Sterimol/B1: 2.36312	Sterimol/B2: 3.60075	Sterimol/B3: 3.63002
Sterimol/B4: 6.23827	Sterimol/L: 10.535

Surface and Volume Properties
Accessible surface: 368.715	Positive charged surface: 245.959	Negative charged surface: 122.756	Volume: 169.5
Hydrophobic surface: 277.675	Hydrophilic surface: 91.04

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.