MMsINC Database Search


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MMsINC code: MMs00870797

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O1c2c3CN(COc3ccc2-c2c(cccc2)C1=O)Cc1ccccc1

InChI:

InChI=1/C22H17NO3/c24-22-18-9-5-4-8-16(18)17-10-11-20-19(21(17)26-22)13-23(14-25-20)12-15-6-2-1-3-7-15/h1-11H,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.385 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.23563	SlogP: 4.7711	Reactive groups: 0

Topological Properties
Globularity: 0.0467023	Sterimol/B1: 3.29112	Sterimol/B2: 4.40881	Sterimol/B3: 4.72087
Sterimol/B4: 4.9329	Sterimol/L: 18.4099

Surface and Volume Properties
Accessible surface: 577.394	Positive charged surface: 324.924	Negative charged surface: 242.327	Volume: 324.625
Hydrophobic surface: 491.408	Hydrophilic surface: 85.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.