MMsINC Database Search


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MMsINC code: MMs00859801

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.134 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.50736	SlogP: 2.13807	Reactive groups: 0

Topological Properties
Globularity: 0.219596	Sterimol/B1: 2.57912	Sterimol/B2: 3.0822	Sterimol/B3: 6.38802
Sterimol/B4: 7.70411	Sterimol/L: 14.2323

Surface and Volume Properties
Accessible surface: 622.383	Positive charged surface: 434.276	Negative charged surface: 188.107	Volume: 337.25
Hydrophobic surface: 486.784	Hydrophilic surface: 135.599

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00859802
CHEMDIV-ZINC00947080