MMsINC Database Search


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MMsINC code: MMs00079998

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H17NO4/c1-12(2)13-7-9-14(10-8-13)24-17(21)11-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.677 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.57959	SlogP: 3.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0743246	Sterimol/B1: 3.81072	Sterimol/B2: 4.12438	Sterimol/B3: 4.18311
Sterimol/B4: 4.42362	Sterimol/L: 17.6043

Surface and Volume Properties
Accessible surface: 581.038	Positive charged surface: 337.078	Negative charged surface: 243.96	Volume: 304.75
Hydrophobic surface: 428.815	Hydrophilic surface: 152.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.