MMsINC Database Search


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MMsINC code: MMs00931535

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

o1c(ccc1COc1ccc(cc1)CC)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9697 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.47852	SlogP: 3.47397	Reactive groups: 0

Topological Properties
Globularity: 0.0464391	Sterimol/B1: 3.06632	Sterimol/B2: 3.21663	Sterimol/B3: 4.29533
Sterimol/B4: 6.18669	Sterimol/L: 17.4661

Surface and Volume Properties
Accessible surface: 535.204	Positive charged surface: 346.42	Negative charged surface: 188.784	Volume: 256.375
Hydrophobic surface: 441.438	Hydrophilic surface: 93.766

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.