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MMsINC code: MMs01194867

Type: Tautomer
Formula: C₂₀H₁₉NO₃

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1457 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -4.33283	SlogP: 4.6091	Reactive groups: 0

Topological Properties
Globularity: 0.120591	Sterimol/B1: 2.1551	Sterimol/B2: 4.37637	Sterimol/B3: 6.17425
Sterimol/B4: 6.60819	Sterimol/L: 16.5583

Surface and Volume Properties
Accessible surface: 566.936	Positive charged surface: 318.362	Negative charged surface: 243.289	Volume: 316
Hydrophobic surface: 401.097	Hydrophilic surface: 165.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Parent related molecule:

MMs01194866
COMGENEX-ZINC06724213