MMsINC Database Search


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MMsINC code: MMs01480020

Type: Neutral
Formula: C₁₄H₁₁NO₇

SMILES:

o1c(ccc1COC(=O)c1cc([N+](=O)[O-])ccc1)C(OC)=O

InChI:

InChI=1/C14H11NO7/c1-20-14(17)12-6-5-11(22-12)8-21-13(16)9-3-2-4-10(7-9)15(18)19/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3145 kcal/mol

Physical Properties
Molecular Weight: 305.242 g/mol	logS: -4.61096	SlogP: 2.5978	Reactive groups: 0

Topological Properties
Globularity: 0.0621252	Sterimol/B1: 2.15683	Sterimol/B2: 2.40404	Sterimol/B3: 4.80203
Sterimol/B4: 6.19638	Sterimol/L: 17.8965

Surface and Volume Properties
Accessible surface: 544.221	Positive charged surface: 288.588	Negative charged surface: 255.634	Volume: 259.75
Hydrophobic surface: 358.221	Hydrophilic surface: 186

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.