MMsINC Database Search


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MMsINC code: MMs00819542

Type: Ionized
Formula: C₁₅H₂₁N₂O₅+

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C[NH+]1CCCCC1C(OCC)=O

InChI:

InChI=1/C15H20N2O5/c1-2-22-15(19)12-5-3-4-8-16(12)10-11-6-7-14(18)13(9-11)17(20)21/h6-7,9,12,18H,2-5,8,10H2,1H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.966 kcal/mol

Physical Properties
Molecular Weight: 309.342 g/mol	logS: -3.14975	SlogP: 1.0673	Reactive groups: 0

Topological Properties
Globularity: 0.121541	Sterimol/B1: 2.40802	Sterimol/B2: 3.65626	Sterimol/B3: 5.00075
Sterimol/B4: 7.72278	Sterimol/L: 15.5314

Surface and Volume Properties
Accessible surface: 549.297	Positive charged surface: 352.81	Negative charged surface: 196.487	Volume: 289
Hydrophobic surface: 381.042	Hydrophilic surface: 168.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00819541
CHEMBRIDGE-ZINC04985603