MMsINC Database Search


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MMsINC code: MMs00465624

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

OC(CCC)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H18O/c1-3-10-15(2,16)14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11,16H,3,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0606 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -4.40519	SlogP: 4.1589	Reactive groups: 0

Topological Properties
Globularity: 0.0724191	Sterimol/B1: 2.49977	Sterimol/B2: 3.38313	Sterimol/B3: 4.44636
Sterimol/B4: 4.74287	Sterimol/L: 14.6988

Surface and Volume Properties
Accessible surface: 445.775	Positive charged surface: 272.402	Negative charged surface: 163.836	Volume: 231.125
Hydrophobic surface: 372.731	Hydrophilic surface: 73.044

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.