MMsINC Database Search


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MMsINC code: MMs00094039

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1CCCC1CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C16H18N2O4/c1-18-12-7-3-2-6-11(12)14(19)13(16(18)21)15(20)17-9-10-5-4-8-22-10/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4054 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.66046	SlogP: 1.2273	Reactive groups: 0

Topological Properties
Globularity: 0.0655719	Sterimol/B1: 2.24843	Sterimol/B2: 4.03318	Sterimol/B3: 4.2657
Sterimol/B4: 7.32111	Sterimol/L: 16.3645

Surface and Volume Properties
Accessible surface: 540.003	Positive charged surface: 373.766	Negative charged surface: 166.236	Volume: 281.125
Hydrophobic surface: 422.776	Hydrophilic surface: 117.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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.