MMsINC Database Search


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MMsINC code: MMs01373051

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C18H17NO3/c1-21-15-7-8-16-14(12-22-17(16)10-15)9-18(20)19-11-13-5-3-2-4-6-13/h2-8,10,12H,9,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1589 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.85609	SlogP: 3.56667	Reactive groups: 0

Topological Properties
Globularity: 0.0292021	Sterimol/B1: 2.29004	Sterimol/B2: 3.04947	Sterimol/B3: 3.4956
Sterimol/B4: 7.56299	Sterimol/L: 18.1088

Surface and Volume Properties
Accessible surface: 568.648	Positive charged surface: 360.273	Negative charged surface: 204.265	Volume: 288.375
Hydrophobic surface: 500.192	Hydrophilic surface: 68.456

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.