MMsINC Database Search


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MMsINC code: MMs00064938

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C14H17NO3/c1-5-18-14(16)13-9(2)15(3)12-7-6-10(17-4)8-11(12)13/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6908 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.6415	SlogP: 3.03122	Reactive groups: 0

Topological Properties
Globularity: 0.0574097	Sterimol/B1: 2.11498	Sterimol/B2: 2.88983	Sterimol/B3: 4.69062
Sterimol/B4: 8.01681	Sterimol/L: 13.4851

Surface and Volume Properties
Accessible surface: 498.556	Positive charged surface: 346.68	Negative charged surface: 146.122	Volume: 247.125
Hydrophobic surface: 426.338	Hydrophilic surface: 72.218

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.