MMsINC Database Search


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MMsINC code: MMs00570993

Type: Neutral
Formula: C₁₈H₁₆N₂O₅

SMILES:

O1c2c(C=Cc3c1cccc3)c(cc([N+](=O)[O-])c2)C(=O)NCCCO

InChI:

InChI=1/C18H16N2O5/c21-9-3-8-19-18(22)15-10-13(20(23)24)11-17-14(15)7-6-12-4-1-2-5-16(12)25-17/h1-2,4-7,10-11,21H,3,8-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.614 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -4.70496	SlogP: 2.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0479713	Sterimol/B1: 2.13309	Sterimol/B2: 2.81588	Sterimol/B3: 4.70143
Sterimol/B4: 8.85165	Sterimol/L: 17.5556

Surface and Volume Properties
Accessible surface: 579.28	Positive charged surface: 332.142	Negative charged surface: 247.138	Volume: 304.5
Hydrophobic surface: 411.772	Hydrophilic surface: 167.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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.