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MMsINC code: MMs01191866

Type: Tautomer
Formula: C₂₀H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)C\C=C/C)C(O)=O

InChI:

InChI=1/C20H19NO3/c1-2-3-12-21-17-10-7-11-19(16(17)13-18(21)20(22)23)24-14-15-8-5-4-6-9-15/h2-11,13H,12,14H2,1H3,(H,22,23)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0058 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.33602	SlogP: 5.0274	Reactive groups: 0

Topological Properties
Globularity: 0.0536159	Sterimol/B1: 3.63632	Sterimol/B2: 3.63711	Sterimol/B3: 3.80734
Sterimol/B4: 7.43829	Sterimol/L: 17.0666

Surface and Volume Properties
Accessible surface: 590.644	Positive charged surface: 334.218	Negative charged surface: 251.241	Volume: 320
Hydrophobic surface: 459.439	Hydrophilic surface: 131.205

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01191865
COMGENEX-ZINC06712432