MMsINC Database Search


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MMsINC code: MMs00598558

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCN(CC1)C(=O)CC(c1ccc(C)c(C)c1O)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-15-8-9-18(21(24)16(15)2)19(17-6-4-3-5-7-17)14-20(23)22-10-12-25-13-11-22/h3-9,19,24H,10-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.76 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.57479	SlogP: 3.38984	Reactive groups: 0

Topological Properties
Globularity: 0.169108	Sterimol/B1: 3.02861	Sterimol/B2: 3.26031	Sterimol/B3: 5.50233
Sterimol/B4: 7.9778	Sterimol/L: 15.529

Surface and Volume Properties
Accessible surface: 605.615	Positive charged surface: 425.459	Negative charged surface: 180.155	Volume: 343.375
Hydrophobic surface: 541.218	Hydrophilic surface: 64.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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.