MMsINC Database Search


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MMsINC code: MMs00660369

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1c2cc(ccc2OC1)Cn1c2c(cc(O)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0102 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -3.62496	SlogP: 3.48532	Reactive groups: 0

Topological Properties
Globularity: 0.147982	Sterimol/B1: 2.49248	Sterimol/B2: 3.70966	Sterimol/B3: 5.36552
Sterimol/B4: 8.0761	Sterimol/L: 14.2585

Surface and Volume Properties
Accessible surface: 575.76	Positive charged surface: 365.648	Negative charged surface: 204.576	Volume: 313.25
Hydrophobic surface: 419.393	Hydrophilic surface: 156.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.