MMsINC Database Search


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MMsINC code: MMs00757133

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1c2c(ccc(OC(OCC)=O)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H14O5/c1-2-21-18(20)22-13-8-9-14-15(12-6-4-3-5-7-12)11-17(19)23-16(14)10-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2016 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -5.29868	SlogP: 3.38989	Reactive groups: 0

Topological Properties
Globularity: 0.0544077	Sterimol/B1: 3.52565	Sterimol/B2: 3.73927	Sterimol/B3: 3.78437
Sterimol/B4: 7.05721	Sterimol/L: 16.7359

Surface and Volume Properties
Accessible surface: 558.884	Positive charged surface: 322.585	Negative charged surface: 236.299	Volume: 287.625
Hydrophobic surface: 412.469	Hydrophilic surface: 146.415

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.