MMsINC Database Search


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MMsINC code: MMs00757279

Type: Neutral
Formula: C₁₇H₁₉NO₈

SMILES:

OC1(CC(=O)C(C(OC)=O)C(C1C(OC)=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C17H19NO8/c1-17(22)8-11(19)13(15(20)25-2)12(14(17)16(21)26-3)9-4-6-10(7-5-9)18(23)24/h4-7,12-14,22H,8H2,1-3H3/t12-,13-,14+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.844 kcal/mol

Physical Properties
Molecular Weight: 365.338 g/mol	logS: -2.90078	SlogP: 0.9806	Reactive groups: 0

Topological Properties
Globularity: 0.259745	Sterimol/B1: 2.75116	Sterimol/B2: 4.61664	Sterimol/B3: 5.46107
Sterimol/B4: 7.18767	Sterimol/L: 13.8495

Surface and Volume Properties
Accessible surface: 526.836	Positive charged surface: 329.964	Negative charged surface: 196.872	Volume: 305.375
Hydrophobic surface: 323.864	Hydrophilic surface: 202.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.