MMsINC Database Search


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MMsINC code: MMs03235269

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(OC)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21NO4/c1-26-22(25)20(13-16-7-3-2-4-8-16)23-21(24)15-27-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13,15H2,1H3,(H,23,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.004 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.72325	SlogP: 3.11907	Reactive groups: 0

Topological Properties
Globularity: 0.0663127	Sterimol/B1: 2.07836	Sterimol/B2: 3.75811	Sterimol/B3: 4.06904
Sterimol/B4: 10.8729	Sterimol/L: 17.5686

Surface and Volume Properties
Accessible surface: 655.969	Positive charged surface: 396.525	Negative charged surface: 250.15	Volume: 356.625
Hydrophobic surface: 583.311	Hydrophilic surface: 72.658

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.