MMsINC Database Search


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MMsINC code: MMs00505429

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(CC(O)CN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-12(11-22-13-6-2-1-3-7-13)10-18-16(20)14-8-4-5-9-15(14)17(18)21/h1-9,12,19H,10-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4354 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.57691	SlogP: 1.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0542473	Sterimol/B1: 3.50151	Sterimol/B2: 3.78559	Sterimol/B3: 3.85553
Sterimol/B4: 4.14487	Sterimol/L: 18.0204

Surface and Volume Properties
Accessible surface: 542.561	Positive charged surface: 305.087	Negative charged surface: 237.474	Volume: 279.5
Hydrophobic surface: 430.385	Hydrophilic surface: 112.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.