MMsINC Database Search


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MMsINC code: MMs00592023

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

o1cccc1C(Oc1ccc(cc1)C(OCc1ccccc1)=O)=O

InChI:

InChI=1/C19H14O5/c20-18(23-13-14-5-2-1-3-6-14)15-8-10-16(11-9-15)24-19(21)17-7-4-12-22-17/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8419 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -5.40014	SlogP: 4.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0410095	Sterimol/B1: 2.28309	Sterimol/B2: 3.58078	Sterimol/B3: 3.68244
Sterimol/B4: 6.41458	Sterimol/L: 19.5433

Surface and Volume Properties
Accessible surface: 603.751	Positive charged surface: 310.098	Negative charged surface: 293.654	Volume: 301.625
Hydrophobic surface: 510.71	Hydrophilic surface: 93.041

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.