MMsINC Database Search


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MMsINC code: MMs03068131

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2)CCCC)c1CC(O)=O

InChI:

InChI=1/C21H23NO3/c1-3-4-7-14-10-11-18-16(12-14)17(13-20(23)24)21(22-18)15-8-5-6-9-19(15)25-2/h5-6,8-12,22H,3-4,7,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.964 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.17079	SlogP: 4.81314	Reactive groups: 0

Topological Properties
Globularity: 0.0669463	Sterimol/B1: 3.03032	Sterimol/B2: 3.80262	Sterimol/B3: 4.61701
Sterimol/B4: 6.475	Sterimol/L: 17.8296

Surface and Volume Properties
Accessible surface: 605.645	Positive charged surface: 412.273	Negative charged surface: 189.943	Volume: 340
Hydrophobic surface: 492.599	Hydrophilic surface: 113.046

Pharmacophoric Properties
Hydrogen bond donors: 3	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.