MMsINC Database Search


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MMsINC code: MMs02423301

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O1CC2C(C3C(=CC2)c2c(CC3)cccc2)C1=O

InChI:

InChI=1/C16H16O2/c17-16-15-11(9-18-16)6-7-13-12-4-2-1-3-10(12)5-8-14(13)15/h1-4,7,11,14-15H,5-6,8-9H2/t11-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1103 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.06345	SlogP: 2.82527	Reactive groups: 0

Topological Properties
Globularity: 0.0784106	Sterimol/B1: 2.94869	Sterimol/B2: 3.35746	Sterimol/B3: 3.96937
Sterimol/B4: 4.73952	Sterimol/L: 13.1319

Surface and Volume Properties
Accessible surface: 433.371	Positive charged surface: 286.387	Negative charged surface: 146.984	Volume: 237.125
Hydrophobic surface: 362.013	Hydrophilic surface: 71.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.