MMsINC Database Search


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MMsINC code: MMs02998523

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

Oc1ccc(cc1CC=C)C(C)(C)C

InChI:

InChI=1/C13H18O/c1-5-6-10-9-11(13(2,3)4)7-8-12(10)14/h5,7-9,14H,1,6H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2564 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.20067	SlogP: 3.41817	Reactive groups: 0

Topological Properties
Globularity: 0.123464	Sterimol/B1: 3.09467	Sterimol/B2: 3.99547	Sterimol/B3: 3.9967
Sterimol/B4: 4.44135	Sterimol/L: 12.5308

Surface and Volume Properties
Accessible surface: 430.331	Positive charged surface: 282.528	Negative charged surface: 147.803	Volume: 214.875
Hydrophobic surface: 294.213	Hydrophilic surface: 136.118

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.