MMsINC Database Search


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MMsINC code: MMs00654670

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C15H21NO3/c1-11-6-5-9-16(10-11)15(17)12-7-4-8-13(18-2)14(12)19-3/h4,7-8,11H,5-6,9-10H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6668 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.4817	SlogP: 2.5759	Reactive groups: 0

Topological Properties
Globularity: 0.102102	Sterimol/B1: 3.87045	Sterimol/B2: 4.08126	Sterimol/B3: 4.19954
Sterimol/B4: 5.54391	Sterimol/L: 14.5336

Surface and Volume Properties
Accessible surface: 496.84	Positive charged surface: 385.473	Negative charged surface: 111.368	Volume: 265.625
Hydrophobic surface: 435.021	Hydrophilic surface: 61.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.