MMsINC Database Search


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MMsINC code: MMs02658923

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O(Cc1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C(OCC)=O

InChI:

InChI=1/C22H23NO3/c1-2-25-22(24)16-8-10-20-18(12-16)19-13-17(9-11-21(19)23-20)26-14-15-6-4-3-5-7-15/h3-7,9,11,13,16,23H,2,8,10,12,14H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1319 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -4.55851	SlogP: 4.68124	Reactive groups: 0

Topological Properties
Globularity: 0.0294092	Sterimol/B1: 2.54223	Sterimol/B2: 3.35332	Sterimol/B3: 3.93176
Sterimol/B4: 7.82712	Sterimol/L: 20.0808

Surface and Volume Properties
Accessible surface: 649.947	Positive charged surface: 431.145	Negative charged surface: 212.836	Volume: 348
Hydrophobic surface: 557.271	Hydrophilic surface: 92.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.