MMsINC Database Search


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MMsINC code: MMs03135083

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

O(C(C(C)c1ccccc1)c1ccccc1)c1c(cccc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C22H19NO5/c1-15(16-9-4-2-5-10-16)20(17-11-6-3-7-12-17)28-21-18(22(24)25)13-8-14-19(21)23(26)27/h2-15,20H,1H3,(H,24,25)/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.553 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -5.99393	SlogP: 5.3123	Reactive groups: 0

Topological Properties
Globularity: 0.1854	Sterimol/B1: 2.2807	Sterimol/B2: 3.6548	Sterimol/B3: 4.91615
Sterimol/B4: 9.32571	Sterimol/L: 13.8436

Surface and Volume Properties
Accessible surface: 556.887	Positive charged surface: 323.847	Negative charged surface: 233.04	Volume: 349.625
Hydrophobic surface: 440.994	Hydrophilic surface: 115.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.