MMsINC Database Search


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MMsINC code: MMs02375593

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1c2c(cc(cc2C)C(C)(C)C)C(=CC1=O)C

InChI:

InChI=1/C15H18O2/c1-9-7-13(16)17-14-10(2)6-11(8-12(9)14)15(3,4)5/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2729 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -5.28145	SlogP: 3.61482	Reactive groups: 0

Topological Properties
Globularity: 0.0955167	Sterimol/B1: 1.99913	Sterimol/B2: 3.61673	Sterimol/B3: 3.63186
Sterimol/B4: 8.17339	Sterimol/L: 12.7001

Surface and Volume Properties
Accessible surface: 456.861	Positive charged surface: 285.272	Negative charged surface: 171.589	Volume: 240.75
Hydrophobic surface: 345.45	Hydrophilic surface: 111.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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.