MMsINC Database Search


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MMsINC code: MMs00480557

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C2C(C(=C)C1=O)C(O)\C=C(/CCC(O)C(C2)=C)\C

InChI:

InChI=1/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.206 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.46126	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.194153	Sterimol/B1: 2.48791	Sterimol/B2: 3.26851	Sterimol/B3: 4.16598
Sterimol/B4: 6.8774	Sterimol/L: 12.0886

Surface and Volume Properties
Accessible surface: 429.541	Positive charged surface: 261.662	Negative charged surface: 167.879	Volume: 251.625
Hydrophobic surface: 234.245	Hydrophilic surface: 195.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.