MMsINC Database Search


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MMsINC code: MMs01463706

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-13(19-17(21)15-10-6-3-7-11-15)18(22)23-12-16(20)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3818 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.36564	SlogP: 2.231	Reactive groups: 0

Topological Properties
Globularity: 0.018183	Sterimol/B1: 2.12022	Sterimol/B2: 2.41952	Sterimol/B3: 4.03956
Sterimol/B4: 6.71319	Sterimol/L: 19.3979

Surface and Volume Properties
Accessible surface: 591.386	Positive charged surface: 321.838	Negative charged surface: 269.548	Volume: 300.5
Hydrophobic surface: 466.547	Hydrophilic surface: 124.839

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.