MMsINC Database Search


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MMsINC code: MMs00964759

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCCCC)=O)c(c12)C)c1ccc(cc1)CC

InChI:

InChI=1/C22H27NO3/c1-4-6-11-26-22(25)21-14(3)20-18(23-21)12-17(13-19(20)24)16-9-7-15(5-2)8-10-16/h7-10,17,23H,4-6,11-13H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5339 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.78411	SlogP: 4.75506	Reactive groups: 0

Topological Properties
Globularity: 0.0272242	Sterimol/B1: 2.01232	Sterimol/B2: 3.51565	Sterimol/B3: 3.9004
Sterimol/B4: 8.80457	Sterimol/L: 21.7953

Surface and Volume Properties
Accessible surface: 675.613	Positive charged surface: 460.542	Negative charged surface: 215.071	Volume: 362.75
Hydrophobic surface: 526.904	Hydrophilic surface: 148.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.