MMsINC Database Search


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MMsINC code: MMs00681321

Type: Neutral
Formula: C₂₁H₁₅NO₅

SMILES:

O(C(=O)c1c2c3c(CCc3ccc2)cc1)CC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H15NO5/c23-19(13-6-9-16(10-7-13)22(25)26)12-27-21(24)18-11-8-15-5-4-14-2-1-3-17(18)20(14)15/h1-3,6-11H,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.419 kcal/mol

Physical Properties
Molecular Weight: 361.353 g/mol	logS: -7.37977	SlogP: 3.88624	Reactive groups: 0

Topological Properties
Globularity: 0.00438633	Sterimol/B1: 2.37657	Sterimol/B2: 2.38348	Sterimol/B3: 2.5641
Sterimol/B4: 7.44588	Sterimol/L: 19.8617

Surface and Volume Properties
Accessible surface: 605.979	Positive charged surface: 301.39	Negative charged surface: 293.517	Volume: 325
Hydrophobic surface: 457.842	Hydrophilic surface: 148.137

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.