MMsINC Database Search


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MMsINC code: MMs02938565

Type: Neutral
Formula: C₁₈H₁₅NO₈

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H15NO8/c1-3-26-17(21)11-4-6-15(7-5-11)27-18(22)13-8-12(16(20)25-2)9-14(10-13)19(23)24/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.287 kcal/mol

Physical Properties
Molecular Weight: 373.317 g/mol	logS: -5.37984	SlogP: 2.7773	Reactive groups: 0

Topological Properties
Globularity: 0.0314698	Sterimol/B1: 2.34538	Sterimol/B2: 4.02501	Sterimol/B3: 5.26842
Sterimol/B4: 6.46761	Sterimol/L: 21.3718

Surface and Volume Properties
Accessible surface: 647.581	Positive charged surface: 371.425	Negative charged surface: 276.156	Volume: 324.25
Hydrophobic surface: 430.937	Hydrophilic surface: 216.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.