MMsINC Database Search


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MMsINC code: MMs00090569

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C)c1cc(ccc1OC)C1(CCC(=O)CC1)C#N

InChI:

InChI=1/C15H17NO3/c1-18-13-4-3-11(9-14(13)19-2)15(10-16)7-5-12(17)6-8-15/h3-4,9H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9507 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.29473	SlogP: 2.60828	Reactive groups: 0

Topological Properties
Globularity: 0.0833851	Sterimol/B1: 2.19364	Sterimol/B2: 3.0513	Sterimol/B3: 4.71584
Sterimol/B4: 7.33691	Sterimol/L: 14.1085

Surface and Volume Properties
Accessible surface: 480.937	Positive charged surface: 325.084	Negative charged surface: 155.853	Volume: 252
Hydrophobic surface: 369.766	Hydrophilic surface: 111.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.