MMsINC Database Search


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MMsINC code: MMs00335224

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

o1cccc1CNC(=O)C(Oc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C20H19NO3/c1-15(20(22)21-14-19-8-5-13-23-19)24-18-11-9-17(10-12-18)16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.458 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.88089	SlogP: 4.2967	Reactive groups: 0

Topological Properties
Globularity: 0.0319611	Sterimol/B1: 2.02942	Sterimol/B2: 4.25452	Sterimol/B3: 4.94219
Sterimol/B4: 5.21494	Sterimol/L: 20.0305

Surface and Volume Properties
Accessible surface: 601.159	Positive charged surface: 316.178	Negative charged surface: 274.125	Volume: 320.125
Hydrophobic surface: 514.003	Hydrophilic surface: 87.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.