MMsINC Database Search


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MMsINC code: MMs00118130

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

Oc1cc2c(n(CCC)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C15H19NO3/c1-4-8-16-10(3)14(15(18)19-5-2)12-9-11(17)6-7-13(12)16/h6-7,9,17H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0236 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.75815	SlogP: 3.50842	Reactive groups: 0

Topological Properties
Globularity: 0.0993622	Sterimol/B1: 2.40853	Sterimol/B2: 2.55391	Sterimol/B3: 4.61856
Sterimol/B4: 8.66866	Sterimol/L: 14.28

Surface and Volume Properties
Accessible surface: 519.469	Positive charged surface: 334.03	Negative charged surface: 180.787	Volume: 266.125
Hydrophobic surface: 385.289	Hydrophilic surface: 134.18

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.