MMsINC Database Search


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MMsINC code: MMs02455686

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O=C1C=C2CC(CCC2(CC1C(O)=O)C)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)4-5-14(3)8-10(12(16)17)11(15)6-9(14)7-13/h6,10H,4-5,7-8H2,1-3H3,(H,16,17)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5038 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -4.04569	SlogP: 2.8028	Reactive groups: 1

Topological Properties
Globularity: 0.173117	Sterimol/B1: 3.09837	Sterimol/B2: 3.87578	Sterimol/B3: 4.00544
Sterimol/B4: 4.53091	Sterimol/L: 13.2773

Surface and Volume Properties
Accessible surface: 425.835	Positive charged surface: 276.955	Negative charged surface: 148.88	Volume: 236.5
Hydrophobic surface: 251.34	Hydrophilic surface: 174.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02455687
NCID-ZINC05369681