MMsINC Database Search


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MMsINC code: MMs01685304

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H27NO4/c1-15(2)18-11-10-16(3)12-20(18)27-14-21(24)23-19(22(25)26-4)13-17-8-6-5-7-9-17/h5-12,15,19H,13-14H2,1-4H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.15 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.5102	SlogP: 3.39769	Reactive groups: 0

Topological Properties
Globularity: 0.172556	Sterimol/B1: 2.44531	Sterimol/B2: 3.41676	Sterimol/B3: 7.74474
Sterimol/B4: 8.89443	Sterimol/L: 14.7384

Surface and Volume Properties
Accessible surface: 697.042	Positive charged surface: 460.209	Negative charged surface: 236.833	Volume: 376.5
Hydrophobic surface: 591.35	Hydrophilic surface: 105.692

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.