MMsINC Database Search


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MMsINC code: MMs00060680

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

o1cccc1Cn1c(C)c(C(=O)C)c(C(=O)C)c1C

InChI:

InChI=1/C15H17NO3/c1-9-14(11(3)17)15(12(4)18)10(2)16(9)8-13-6-5-7-19-13/h5-7H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6476 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.4929	SlogP: 3.41784	Reactive groups: 0

Topological Properties
Globularity: 0.18086	Sterimol/B1: 2.00582	Sterimol/B2: 2.37017	Sterimol/B3: 5.05506
Sterimol/B4: 7.11813	Sterimol/L: 12.2506

Surface and Volume Properties
Accessible surface: 475.002	Positive charged surface: 251.779	Negative charged surface: 223.223	Volume: 258.375
Hydrophobic surface: 387.587	Hydrophilic surface: 87.415

Pharmacophoric Properties
Hydrogen bond donors: 0	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.