MMsINC Database Search


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MMsINC code: MMs03072718

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O(CC)c1ccccc1C(N1CCC(CC1)C(O)=O)c1cc(ccc1)C

InChI:

InChI=1/C22H27NO3/c1-3-26-20-10-5-4-9-19(20)21(18-8-6-7-16(2)15-18)23-13-11-17(12-14-23)22(24)25/h4-10,15,17,21H,3,11-14H2,1-2H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3929 kcal/mol

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

Topological Properties
Globularity: 0.222246	Sterimol/B1: 2.34813	Sterimol/B2: 4.70117	Sterimol/B3: 7.02498
Sterimol/B4: 7.53434	Sterimol/L: 15.5239

Surface and Volume Properties
Accessible surface: 621.025	Positive charged surface: 423.023	Negative charged surface: 198.002	Volume: 363.75
Hydrophobic surface: 507.652	Hydrophilic surface: 113.373

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.