MMsINC Database Search


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MMsINC code: MMs02557542

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O(c1c2c(ncc1C(OCC)=O)c1c(cc2)cccc1)c1cc(ccc1)C

InChI:

InChI=1/C23H19NO3/c1-3-26-23(25)20-14-24-21-18-10-5-4-8-16(18)11-12-19(21)22(20)27-17-9-6-7-15(2)13-17/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.429 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.81687	SlogP: 5.66542	Reactive groups: 0

Topological Properties
Globularity: 0.0740817	Sterimol/B1: 2.15914	Sterimol/B2: 3.41521	Sterimol/B3: 4.35536
Sterimol/B4: 11.627	Sterimol/L: 15.2862

Surface and Volume Properties
Accessible surface: 627.485	Positive charged surface: 391.403	Negative charged surface: 221.7	Volume: 351.375
Hydrophobic surface: 568.339	Hydrophilic surface: 59.146

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.