MMsINC Database Search


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MMsINC code: MMs00445597

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNC(C(C)C)C(O)=O

InChI:

InChI=1/C19H19NO5/c1-10(2)16(18(22)23)20-9-14-15(21)8-7-12-11-5-3-4-6-13(11)19(24)25-17(12)14/h3-8,10,16,20-21H,9H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.53 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.7967	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.0477667	Sterimol/B1: 3.01525	Sterimol/B2: 3.66683	Sterimol/B3: 4.00467
Sterimol/B4: 6.4846	Sterimol/L: 16.2253

Surface and Volume Properties
Accessible surface: 557.723	Positive charged surface: 342.728	Negative charged surface: 204.378	Volume: 316.5
Hydrophobic surface: 360.846	Hydrophilic surface: 196.877

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.