MMsINC Database Search


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MMsINC code: MMs02971225

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

O1c2c(ccc(OC(=O)C)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C15H16O4/c1-3-4-5-11-8-15(17)19-14-9-12(18-10(2)16)6-7-13(11)14/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2433 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -5.00058	SlogP: 3.1045	Reactive groups: 0

Topological Properties
Globularity: 0.044369	Sterimol/B1: 2.13388	Sterimol/B2: 2.16406	Sterimol/B3: 3.94628
Sterimol/B4: 8.00787	Sterimol/L: 15.6297

Surface and Volume Properties
Accessible surface: 502.622	Positive charged surface: 303.509	Negative charged surface: 199.114	Volume: 251.375
Hydrophobic surface: 370.49	Hydrophilic surface: 132.132

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.