MMsINC Database Search


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MMsINC code: MMs01791692

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(OCCC)c4)=O)C1=O)cccc2

InChI:

InChI=1/C21H16O5/c1-2-9-24-14-7-8-15-16(12-20(22)25-19(15)11-14)17-10-13-5-3-4-6-18(13)26-21(17)23/h3-8,10-12H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.307 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -6.55	SlogP: 3.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0471503	Sterimol/B1: 2.38916	Sterimol/B2: 3.5696	Sterimol/B3: 4.03853
Sterimol/B4: 9.41802	Sterimol/L: 17.2962

Surface and Volume Properties
Accessible surface: 601.377	Positive charged surface: 348.011	Negative charged surface: 253.366	Volume: 320.5
Hydrophobic surface: 456.737	Hydrophilic surface: 144.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.