MMsINC Database Search


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MMsINC code: MMs02337078

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)CCNC1CCCCC1

InChI:

InChI=1/C15H20N2O4/c18-15(12-6-8-14(9-7-12)17(19)20)21-11-10-16-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7622 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -3.79492	SlogP: 2.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0505306	Sterimol/B1: 3.16379	Sterimol/B2: 3.58206	Sterimol/B3: 3.6841
Sterimol/B4: 6.31545	Sterimol/L: 16.7779

Surface and Volume Properties
Accessible surface: 546.358	Positive charged surface: 340.551	Negative charged surface: 205.806	Volume: 279.375
Hydrophobic surface: 420.109	Hydrophilic surface: 126.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02337079
NCID-ZINC01709756