MMsINC Database Search


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MMsINC code: MMs00605390

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O=C1N(CC(C1)C(OCC(=O)c1ccccc1)=O)c1cc(ccc1)C

InChI:

InChI=1/C20H19NO4/c1-14-6-5-9-17(10-14)21-12-16(11-19(21)23)20(24)25-13-18(22)15-7-3-2-4-8-15/h2-10,16H,11-13H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9871 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.24956	SlogP: 2.77402	Reactive groups: 0

Topological Properties
Globularity: 0.0203417	Sterimol/B1: 2.56624	Sterimol/B2: 2.94143	Sterimol/B3: 4.29359
Sterimol/B4: 5.61063	Sterimol/L: 20.6999

Surface and Volume Properties
Accessible surface: 616.827	Positive charged surface: 356.69	Negative charged surface: 260.137	Volume: 325.25
Hydrophobic surface: 510.2	Hydrophilic surface: 106.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.