MMsINC Database Search


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MMsINC code: MMs03759501

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1C2\C=C(\C=C/C3OC3(CC(O)C2C(=C)C1=O)C)/C

InChI:

InChI=1/C15H18O4/c1-8-4-5-12-15(3,19-12)7-10(16)13-9(2)14(17)18-11(13)6-8/h4-6,10-13,16H,2,7H2,1,3H3/b5-4+,8-6-/t10-,11-,12+,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.068 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.51865	SlogP: 1.5088	Reactive groups: 1

Topological Properties
Globularity: 0.368843	Sterimol/B1: 3.06894	Sterimol/B2: 4.9041	Sterimol/B3: 5.5389
Sterimol/B4: 5.77533	Sterimol/L: 10.9174

Surface and Volume Properties
Accessible surface: 439.507	Positive charged surface: 257.005	Negative charged surface: 182.502	Volume: 258.75
Hydrophobic surface: 283.927	Hydrophilic surface: 155.58

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.