MMsINC Database Search


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MMsINC code: MMs02164036

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(C(ON)=O)(C)C)c1c2c(CCCC2)c(cc1)C

InChI:

InChI=1/C15H21NO3/c1-10-8-9-13(12-7-5-4-6-11(10)12)18-15(2,3)14(17)19-16/h8-9H,4-7,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.814 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -4.62048	SlogP: 2.44806	Reactive groups: 0

Topological Properties
Globularity: 0.118518	Sterimol/B1: 2.4206	Sterimol/B2: 3.73166	Sterimol/B3: 3.9914
Sterimol/B4: 7.52498	Sterimol/L: 13.1324

Surface and Volume Properties
Accessible surface: 493.966	Positive charged surface: 343.051	Negative charged surface: 150.915	Volume: 260.75
Hydrophobic surface: 363.595	Hydrophilic surface: 130.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.