MMsINC Database Search


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MMsINC code: MMs01518283

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C17H17NO4/c1-10-15(12(3)19)11(2)18-16(10)14(20)9-22-17(21)13-7-5-4-6-8-13/h4-8,18H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9846 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.24813	SlogP: 2.87384	Reactive groups: 0

Topological Properties
Globularity: 0.0170088	Sterimol/B1: 1.969	Sterimol/B2: 2.8339	Sterimol/B3: 3.59707
Sterimol/B4: 7.14454	Sterimol/L: 18.0374

Surface and Volume Properties
Accessible surface: 562.761	Positive charged surface: 318.603	Negative charged surface: 244.158	Volume: 291.5
Hydrophobic surface: 437.569	Hydrophilic surface: 125.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.