MMsINC Database Search


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MMsINC code: MMs00644984

Type: Neutral
Formula: C₁₆H₁₅NO₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])COc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H15NO6/c1-21-15-8-3-11(9-14(15)17(19)20)10-23-13-6-4-12(5-7-13)16(18)22-2/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.855 kcal/mol

Physical Properties
Molecular Weight: 317.297 g/mol	logS: -4.4255	SlogP: 3.2354	Reactive groups: 0

Topological Properties
Globularity: 0.045153	Sterimol/B1: 2.33986	Sterimol/B2: 3.32091	Sterimol/B3: 4.00552
Sterimol/B4: 6.60574	Sterimol/L: 19.1208

Surface and Volume Properties
Accessible surface: 574.406	Positive charged surface: 356.173	Negative charged surface: 218.233	Volume: 286
Hydrophobic surface: 442.415	Hydrophilic surface: 131.991

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.