MMsINC Database Search


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MMsINC code: MMs01471456

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O1C(Cc2c(cc(cc2)C)C1=O)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C19H17NO5/c1-11-7-8-12-10-16(25-19(23)14(12)9-11)17(21)20-15-6-4-3-5-13(15)18(22)24-2/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.449 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.80256	SlogP: 2.50179	Reactive groups: 0

Topological Properties
Globularity: 0.0579388	Sterimol/B1: 3.62229	Sterimol/B2: 4.67296	Sterimol/B3: 4.95562
Sterimol/B4: 5.94425	Sterimol/L: 16.8877

Surface and Volume Properties
Accessible surface: 589.887	Positive charged surface: 363.717	Negative charged surface: 226.17	Volume: 311.5
Hydrophobic surface: 472.176	Hydrophilic surface: 117.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.