MMsINC Database Search


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MMsINC code: MMs02182857

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C)c1cc(C(=O)Cc2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C16H15NO5/c1-21-15-9-12(13(17(19)20)10-16(15)22-2)14(18)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.286 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -4.41015	SlogP: 3.03737	Reactive groups: 0

Topological Properties
Globularity: 0.0603818	Sterimol/B1: 2.40582	Sterimol/B2: 3.60082	Sterimol/B3: 3.68631
Sterimol/B4: 8.8643	Sterimol/L: 16.3912

Surface and Volume Properties
Accessible surface: 535.517	Positive charged surface: 333.335	Negative charged surface: 202.182	Volume: 278.75
Hydrophobic surface: 428.917	Hydrophilic surface: 106.6

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.