MMsINC Database Search


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MMsINC code: MMs00648990

Type: Neutral
Formula: C₂₂H₁₇NO₅

SMILES:

O(C(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1C)C(=O)c1ccccc1

InChI:

InChI=1/C22H17NO5/c1-14-12-18(8-10-19(14)23(26)27)22(25)28-20-11-9-17(13-15(20)2)21(24)16-6-4-3-5-7-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.577 kcal/mol

Physical Properties
Molecular Weight: 375.38 g/mol	logS: -6.68292	SlogP: 4.66184	Reactive groups: 0

Topological Properties
Globularity: 0.0487355	Sterimol/B1: 2.18824	Sterimol/B2: 3.28343	Sterimol/B3: 5.50549
Sterimol/B4: 7.06351	Sterimol/L: 19.9776

Surface and Volume Properties
Accessible surface: 627.948	Positive charged surface: 306.281	Negative charged surface: 321.667	Volume: 348.875
Hydrophobic surface: 495.951	Hydrophilic surface: 131.997

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.