MMsINC Database Search


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MMsINC code: MMs01958011

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1c2c(C=CC1=O)cc1c(occ1-c1cc(OC)c(OC)cc1)c2

InChI:

InChI=1/C19H14O5/c1-21-15-5-3-11(8-18(15)22-2)14-10-23-17-9-16-12(7-13(14)17)4-6-19(20)24-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.489 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -6.74347	SlogP: 4.0492	Reactive groups: 0

Topological Properties
Globularity: 0.0629845	Sterimol/B1: 2.08366	Sterimol/B2: 3.01359	Sterimol/B3: 3.97998
Sterimol/B4: 7.48554	Sterimol/L: 16.2809

Surface and Volume Properties
Accessible surface: 563.814	Positive charged surface: 352.032	Negative charged surface: 205.988	Volume: 293.875
Hydrophobic surface: 467.466	Hydrophilic surface: 96.348

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.