MMsINC Database Search


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MMsINC code: MMs01471455

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.03 kcal/mol

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

Topological Properties
Globularity: 0.0148383	Sterimol/B1: 2.82224	Sterimol/B2: 2.98066	Sterimol/B3: 5.43779
Sterimol/B4: 5.66354	Sterimol/L: 17.132

Surface and Volume Properties
Accessible surface: 587.045	Positive charged surface: 361.582	Negative charged surface: 225.463	Volume: 312.75
Hydrophobic surface: 469.97	Hydrophilic surface: 117.075

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.