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MMsINC code: MMs01194866

Type: Neutral
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)C(C)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H19NO3/c1-3-12-24-19-11-7-10-17-16(19)13-18(20(22)23)21(17)14(2)15-8-5-4-6-9-15/h3-11,13-14H,1,12H2,2H3,(H,22,23)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2878 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -4.59328	SlogP: 3.2744	Reactive groups: 0

Topological Properties
Globularity: 0.180567	Sterimol/B1: 2.83369	Sterimol/B2: 4.09501	Sterimol/B3: 6.1763
Sterimol/B4: 6.61615	Sterimol/L: 15.4357

Surface and Volume Properties
Accessible surface: 569.391	Positive charged surface: 304.327	Negative charged surface: 261.314	Volume: 319.25
Hydrophobic surface: 413.363	Hydrophilic surface: 156.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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

MMs01194867
COMGENEX-ZINC06724213