MMsINC Database Search


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MMsINC code: MMs00837348

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)c2cc(ccc2)C)cc1OC

InChI:

InChI=1/C17H17NO5/c1-10-5-4-6-11(7-10)16(19)18-13-9-15(23-3)14(22-2)8-12(13)17(20)21/h4-9H,1-3H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.037 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.89895	SlogP: 2.96272	Reactive groups: 0

Topological Properties
Globularity: 0.0266723	Sterimol/B1: 2.29849	Sterimol/B2: 3.77352	Sterimol/B3: 4.90384
Sterimol/B4: 7.08738	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 550.042	Positive charged surface: 382.638	Negative charged surface: 167.404	Volume: 292.625
Hydrophobic surface: 423.045	Hydrophilic surface: 126.997

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00837349
CHEMDIV-ZINC00190883