MMsINC Database Search


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MMsINC code: MMs01546649

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)N1CCCCC1C

InChI:

InChI=1/C22H25NO4/c1-17-10-8-9-15-23(17)20(24)16-27-21(25)22(26,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-7,11-14,17,26H,8-10,15-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.655 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -4.47991	SlogP: 3.1782	Reactive groups: 0

Topological Properties
Globularity: 0.107078	Sterimol/B1: 2.52589	Sterimol/B2: 4.28548	Sterimol/B3: 5.8417
Sterimol/B4: 7.14962	Sterimol/L: 15.9799

Surface and Volume Properties
Accessible surface: 640.698	Positive charged surface: 416.046	Negative charged surface: 224.652	Volume: 361.125
Hydrophobic surface: 556.147	Hydrophilic surface: 84.551

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.