MMsINC Database Search


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MMsINC code: MMs02299360

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1825 kcal/mol

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

Topological Properties
Globularity: 0.079153	Sterimol/B1: 3.29732	Sterimol/B2: 3.61382	Sterimol/B3: 4.01525
Sterimol/B4: 4.82112	Sterimol/L: 13.0373

Surface and Volume Properties
Accessible surface: 431.818	Positive charged surface: 278.988	Negative charged surface: 152.83	Volume: 235.25
Hydrophobic surface: 357.247	Hydrophilic surface: 74.571

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.