MMsINC Database Search


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MMsINC code: MMs02329062

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1)C1CC2NC(CC2)C1C(O)=O

InChI:

InChI=1/C15H17NO4/c17-14(18)13-11-7-6-10(16-11)8-12(13)20-15(19)9-4-2-1-3-5-9/h1-5,10-13,16H,6-8H2,(H,17,18)/t10-,11+,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.706 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.18886	SlogP: 1.4371	Reactive groups: 0

Topological Properties
Globularity: 0.081838	Sterimol/B1: 3.36421	Sterimol/B2: 3.7012	Sterimol/B3: 4.18877
Sterimol/B4: 5.20225	Sterimol/L: 13.9109

Surface and Volume Properties
Accessible surface: 483.568	Positive charged surface: 303.26	Negative charged surface: 180.307	Volume: 255.375
Hydrophobic surface: 362.651	Hydrophilic surface: 120.917

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.