MMsINC Database Search


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MMsINC code: MMs01684813

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)\C=C(\C(=O)c1ccccc1)/c1ccccc1

InChI:

InChI=1/C22H17NO5/c1-28-20-14-15(13-19(22(20)25)23(26)27)12-18(16-8-4-2-5-9-16)21(24)17-10-6-3-7-11-17/h2-14,25H,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.465 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.21966	SlogP: 4.7325	Reactive groups: 1

Topological Properties
Globularity: 0.103903	Sterimol/B1: 2.4158	Sterimol/B2: 3.35745	Sterimol/B3: 4.48191
Sterimol/B4: 7.78266	Sterimol/L: 15.8943

Surface and Volume Properties
Accessible surface: 583.877	Positive charged surface: 343.261	Negative charged surface: 240.616	Volume: 343.75
Hydrophobic surface: 439.233	Hydrophilic surface: 144.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.