MMsINC Database Search


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MMsINC code: MMs01737672

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)c1oc2c(c1)cccc2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2776 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -6.2475	SlogP: 3.61799	Reactive groups: 0

Topological Properties
Globularity: 0.0922297	Sterimol/B1: 2.04258	Sterimol/B2: 3.32133	Sterimol/B3: 4.67201
Sterimol/B4: 9.27782	Sterimol/L: 14.5508

Surface and Volume Properties
Accessible surface: 561.11	Positive charged surface: 360.519	Negative charged surface: 194.67	Volume: 293.25
Hydrophobic surface: 467.063	Hydrophilic surface: 94.047

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.