MMsINC Database Search


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MMsINC code: MMs03504123

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

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

InChI:

InChI=1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8-,9-,10+,12-,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.229 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -1.87337	SlogP: 1.3262	Reactive groups: 1

Topological Properties
Globularity: 0.346113	Sterimol/B1: 2.80014	Sterimol/B2: 4.13446	Sterimol/B3: 4.26626
Sterimol/B4: 6.57461	Sterimol/L: 11.3349

Surface and Volume Properties
Accessible surface: 431.333	Positive charged surface: 269.203	Negative charged surface: 162.13	Volume: 247.375
Hydrophobic surface: 243.6	Hydrophilic surface: 187.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.