MMsINC Database Search


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MMsINC code: MMs03405994

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

o1c2c(cc1)c(OC(=O)C)c(cc2OC)CCCC

InChI:

InChI=1/C15H18O4/c1-4-5-6-11-9-13(17-3)15-12(7-8-18-15)14(11)19-10(2)16/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0768 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -4.94024	SlogP: 3.70927	Reactive groups: 0

Topological Properties
Globularity: 0.134417	Sterimol/B1: 2.21037	Sterimol/B2: 4.50329	Sterimol/B3: 4.77502
Sterimol/B4: 7.63902	Sterimol/L: 13.2658

Surface and Volume Properties
Accessible surface: 509.471	Positive charged surface: 338.097	Negative charged surface: 167.987	Volume: 261
Hydrophobic surface: 433.648	Hydrophilic surface: 75.823

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.