MMsINC Database Search


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MMsINC code: MMs03083761

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(C)c1ccc(cc1)CC\N=C\C=1C(=O)CC(CC=1O)c1ccccc1

InChI:

InChI=1/C22H23NO3/c1-26-19-9-7-16(8-10-19)11-12-23-15-20-21(24)13-18(14-22(20)25)17-5-3-2-4-6-17/h2-10,15,18,24H,11-14H2,1H3/b23-15+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -3.73506	SlogP: 4.26727	Reactive groups: 1

Topological Properties
Globularity: 0.0298768	Sterimol/B1: 3.04967	Sterimol/B2: 3.10738	Sterimol/B3: 4.20391
Sterimol/B4: 5.10488	Sterimol/L: 22.7545

Surface and Volume Properties
Accessible surface: 656.062	Positive charged surface: 427.21	Negative charged surface: 228.852	Volume: 353
Hydrophobic surface: 556.665	Hydrophilic surface: 99.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.