MMsINC Database Search


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MMsINC code: MMs01195264

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC=C)c1c2cc(n(c2ccc1)CCOc1ccccc1)C(O)=O

InChI:

InChI=1/C20H19NO4/c1-2-12-25-19-10-6-9-17-16(19)14-18(20(22)23)21(17)11-13-24-15-7-4-3-5-8-15/h2-10,14H,1,11-13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3645 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.08244	SlogP: 4.2497	Reactive groups: 0

Topological Properties
Globularity: 0.085268	Sterimol/B1: 2.64372	Sterimol/B2: 3.41761	Sterimol/B3: 5.58636
Sterimol/B4: 6.68054	Sterimol/L: 19.0497

Surface and Volume Properties
Accessible surface: 617.809	Positive charged surface: 356.809	Negative charged surface: 256.36	Volume: 328.5
Hydrophobic surface: 454.526	Hydrophilic surface: 163.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01195265
COMGENEX-ZINC06724651