MMsINC Database Search


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MMsINC code: MMs02266096

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

o1c2c(cc1)C(C1C(C=C(CC1)C)C2)(C)C

InChI:

InChI=1/C15H20O/c1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8336 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.2277	SlogP: 4.08577	Reactive groups: 0

Topological Properties
Globularity: 0.203795	Sterimol/B1: 3.49395	Sterimol/B2: 3.87977	Sterimol/B3: 4.02051
Sterimol/B4: 4.63487	Sterimol/L: 12.1648

Surface and Volume Properties
Accessible surface: 421.196	Positive charged surface: 278.592	Negative charged surface: 142.604	Volume: 232.375
Hydrophobic surface: 365.957	Hydrophilic surface: 55.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.