MMsINC Database Search


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MMsINC code: MMs01468318

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(C)C)c1ccc(cc1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O

InChI:

InChI=1/C19H20N2O6/c1-12(2)26-17-9-7-14(8-10-17)19(23)27-13(3)18(22)20-15-5-4-6-16(11-15)21(24)25/h4-13H,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.352 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.58528	SlogP: 3.566	Reactive groups: 0

Topological Properties
Globularity: 0.0418884	Sterimol/B1: 2.84206	Sterimol/B2: 3.06702	Sterimol/B3: 4.98171
Sterimol/B4: 6.56333	Sterimol/L: 20.6495

Surface and Volume Properties
Accessible surface: 659.29	Positive charged surface: 354.089	Negative charged surface: 305.201	Volume: 341.75
Hydrophobic surface: 445.991	Hydrophilic surface: 213.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.