MMsINC Database Search


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MMsINC code: MMs00586544

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(cc(OC(=O)CC(C)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C15H16O4/c1-9(2)6-14(16)18-11-4-5-13-12(8-11)10(3)7-15(17)19-13/h4-5,7-9H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2683 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.68713	SlogP: 2.9604	Reactive groups: 0

Topological Properties
Globularity: 0.0597104	Sterimol/B1: 2.20589	Sterimol/B2: 2.98431	Sterimol/B3: 3.9096
Sterimol/B4: 7.43952	Sterimol/L: 15.3686

Surface and Volume Properties
Accessible surface: 498.361	Positive charged surface: 300.518	Negative charged surface: 197.843	Volume: 250.5
Hydrophobic surface: 367.392	Hydrophilic surface: 130.969

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

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.