MMsINC Database Search


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MMsINC code: MMs03073209

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CC)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO3/c1-3-26-20-6-4-5-19(15-20)21(17-9-7-16(2)8-10-17)23-13-11-18(12-14-23)22(24)25/h4-10,15,18,21H,3,11-14H2,1-2H3,(H,24,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4744 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.18044	SlogP: 4.37522	Reactive groups: 0

Topological Properties
Globularity: 0.12038	Sterimol/B1: 2.95844	Sterimol/B2: 4.96785	Sterimol/B3: 5.48
Sterimol/B4: 8.7469	Sterimol/L: 17.0408

Surface and Volume Properties
Accessible surface: 649.34	Positive charged surface: 442.365	Negative charged surface: 206.975	Volume: 360.125
Hydrophobic surface: 525.586	Hydrophilic surface: 123.754

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.