MMsINC Database Search


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MMsINC code: MMs01501392

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

o1c2c(cccc2)c(COCC)c1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H21NO3/c1-3-23-13-17-16-6-4-5-7-18(16)24-19(17)20(22)21-12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0363 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -5.81449	SlogP: 4.74052	Reactive groups: 0

Topological Properties
Globularity: 0.0562057	Sterimol/B1: 2.39894	Sterimol/B2: 2.51139	Sterimol/B3: 5.00562
Sterimol/B4: 10.3754	Sterimol/L: 16.6859

Surface and Volume Properties
Accessible surface: 633.128	Positive charged surface: 412.277	Negative charged surface: 215.62	Volume: 326.625
Hydrophobic surface: 549.536	Hydrophilic surface: 83.592

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.