MMsINC Database Search


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MMsINC code: MMs02128588

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C(C(OC)=O)(C)C)c1c2c(CCC2)c(cc1)C

InChI:

InChI=1/C15H20O3/c1-10-8-9-13(12-7-5-6-11(10)12)18-15(2,3)14(16)17-4/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.953 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.01934	SlogP: 2.81406	Reactive groups: 0

Topological Properties
Globularity: 0.132109	Sterimol/B1: 2.45416	Sterimol/B2: 3.55535	Sterimol/B3: 4.28938
Sterimol/B4: 6.94716	Sterimol/L: 12.5807

Surface and Volume Properties
Accessible surface: 487.788	Positive charged surface: 355.938	Negative charged surface: 131.85	Volume: 252.375
Hydrophobic surface: 429.765	Hydrophilic surface: 58.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.