MMsINC Database Search


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MMsINC code: MMs02200543

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O(CC=C)c1cc2c(-c3c(cc(OCC=C)cc3)C2=NO)cc1

InChI:

InChI=1/C19H17NO3/c1-3-9-22-13-5-7-15-16-8-6-14(23-10-4-2)12-18(16)19(20-21)17(15)11-13/h3-8,11-12,21H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.358 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.14701	SlogP: 4.0232	Reactive groups: 0

Topological Properties
Globularity: 0.00952724	Sterimol/B1: 2.1622	Sterimol/B2: 3.09018	Sterimol/B3: 3.29007
Sterimol/B4: 6.75163	Sterimol/L: 21.0419

Surface and Volume Properties
Accessible surface: 590.973	Positive charged surface: 334.556	Negative charged surface: 244.899	Volume: 305.5
Hydrophobic surface: 378.126	Hydrophilic surface: 212.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.