MMsINC Database Search


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MMsINC code: MMs01192444

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(CC)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(O)=O

InChI:

InChI=1/C19H19NO4/c1-3-24-18-9-5-8-16-15(18)11-17(19(21)22)20(16)12-13-6-4-7-14(10-13)23-2/h4-11H,3,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.098 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.88698	SlogP: 4.0615	Reactive groups: 0

Topological Properties
Globularity: 0.10836	Sterimol/B1: 2.49732	Sterimol/B2: 5.11152	Sterimol/B3: 5.43254
Sterimol/B4: 6.47029	Sterimol/L: 16.0049

Surface and Volume Properties
Accessible surface: 574.459	Positive charged surface: 372.682	Negative charged surface: 196.242	Volume: 312.25
Hydrophobic surface: 445.886	Hydrophilic surface: 128.573

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

MMs01192445
COMGENEX-ZINC06713584