MMsINC Database Search


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MMsINC code: MMs00840157

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O1C(=Nc2c(cccc2)C1=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C17H15NO3/c1-11-7-8-13(9-12(11)2)20-10-16-18-15-6-4-3-5-14(15)17(19)21-16/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4843 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -5.53982	SlogP: 3.58284	Reactive groups: 0

Topological Properties
Globularity: 0.00944737	Sterimol/B1: 2.5505	Sterimol/B2: 2.58993	Sterimol/B3: 4.19476
Sterimol/B4: 4.90166	Sterimol/L: 16.7902

Surface and Volume Properties
Accessible surface: 529.409	Positive charged surface: 304.389	Negative charged surface: 225.02	Volume: 271.5
Hydrophobic surface: 447.133	Hydrophilic surface: 82.276

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: 1

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Ions/Tautomers related molecules: no related molecules available.