MMsINC Database Search


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MMsINC code: MMs01475443

Type: Neutral
Formula: C₁₆H₂₀N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N2CCCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H20N2O7/c1-23-13-8-11(12(18(21)22)9-14(13)24-2)16(20)25-10-15(19)17-6-4-3-5-7-17/h8-9H,3-7,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8778 kcal/mol

Physical Properties
Molecular Weight: 352.343 g/mol	logS: -3.47833	SlogP: 1.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0225299	Sterimol/B1: 2.50727	Sterimol/B2: 2.96411	Sterimol/B3: 3.26038
Sterimol/B4: 8.95872	Sterimol/L: 18.3192

Surface and Volume Properties
Accessible surface: 604.388	Positive charged surface: 431.326	Negative charged surface: 173.062	Volume: 314
Hydrophobic surface: 450.811	Hydrophilic surface: 153.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.