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MMsINC code: MMs01189273

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)CCOC)C(O)=O

InChI:

InChI=1/C19H19NO4/c1-23-11-10-20-16-8-5-9-18(15(16)12-17(20)19(21)22)24-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9353 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.65203	SlogP: 4.0977	Reactive groups: 0

Topological Properties
Globularity: 0.063902	Sterimol/B1: 2.73795	Sterimol/B2: 4.80621	Sterimol/B3: 5.01127
Sterimol/B4: 5.98718	Sterimol/L: 18.4174

Surface and Volume Properties
Accessible surface: 596.422	Positive charged surface: 386.565	Negative charged surface: 204.631	Volume: 315.25
Hydrophobic surface: 492.217	Hydrophilic surface: 104.205

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

MMs01189274
COMGENEX-ZINC06705902