MMsINC Database Search


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MMsINC code: MMs00700581

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccc(cc1)C=O

InChI:

InChI=1/C22H19NO3/c24-14-16-9-11-18(12-10-16)26-15-17(25)13-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,14,17,25H,13,15H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6202 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.06376	SlogP: 4.3133	Reactive groups: 1

Topological Properties
Globularity: 0.0483743	Sterimol/B1: 2.8279	Sterimol/B2: 3.77339	Sterimol/B3: 3.85867
Sterimol/B4: 9.08549	Sterimol/L: 17.8678

Surface and Volume Properties
Accessible surface: 613.763	Positive charged surface: 339.133	Negative charged surface: 263.773	Volume: 337.5
Hydrophobic surface: 516.074	Hydrophilic surface: 97.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.