MMsINC Database Search


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MMsINC code: MMs03090754

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1C2C(C(C)C1=O)C(O)CC1(C2=C(C)C(=O)C=C1)C

InChI:

InChI=1/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0564 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.24571	SlogP: 1.3904	Reactive groups: 1

Topological Properties
Globularity: 0.19389	Sterimol/B1: 2.25688	Sterimol/B2: 4.48754	Sterimol/B3: 4.9085
Sterimol/B4: 5.02995	Sterimol/L: 12.1522

Surface and Volume Properties
Accessible surface: 443.619	Positive charged surface: 277.56	Negative charged surface: 166.058	Volume: 246.25
Hydrophobic surface: 267.483	Hydrophilic surface: 176.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.