MMsINC Database Search


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MMsINC code: MMs00102057

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H17NO3/c23-21(22-13-15-6-11-19-20(12-15)25-14-24-19)18-9-7-17(8-10-18)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9495 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.68039	SlogP: 4.2787	Reactive groups: 0

Topological Properties
Globularity: 0.0314997	Sterimol/B1: 3.32822	Sterimol/B2: 3.42452	Sterimol/B3: 4.11126
Sterimol/B4: 6.58191	Sterimol/L: 19.3075

Surface and Volume Properties
Accessible surface: 602.195	Positive charged surface: 329.854	Negative charged surface: 261.27	Volume: 319.625
Hydrophobic surface: 500.499	Hydrophilic surface: 101.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.