MMsINC Database Search


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MMsINC code: MMs03093650

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CC)c1cc(ccc1O)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C19H17NO3/c1-2-23-18-12-13(7-11-16(18)21)6-9-15-10-8-14-4-3-5-17(22)19(14)20-15/h3-12,21-22H,2H2,1H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8443 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.02731	SlogP: 4.2151	Reactive groups: 0

Topological Properties
Globularity: 0.00610993	Sterimol/B1: 2.37621	Sterimol/B2: 2.38405	Sterimol/B3: 2.52812
Sterimol/B4: 8.06735	Sterimol/L: 16.7586

Surface and Volume Properties
Accessible surface: 581.735	Positive charged surface: 348.477	Negative charged surface: 227.722	Volume: 300
Hydrophobic surface: 439.18	Hydrophilic surface: 142.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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.