MMsINC Database Search


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MMsINC code: MMs01580395

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1cc(n(Cc2ccccc2)c1C)C)=O

InChI:

InChI=1/C22H21NO4/c1-15-12-20(16(2)23(15)13-17-6-4-3-5-7-17)21(25)14-27-22(26)18-8-10-19(24)11-9-18/h3-12,24H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2487 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.23582	SlogP: 4.16494	Reactive groups: 0

Topological Properties
Globularity: 0.0500236	Sterimol/B1: 2.42555	Sterimol/B2: 3.68899	Sterimol/B3: 4.79346
Sterimol/B4: 7.77077	Sterimol/L: 19.38

Surface and Volume Properties
Accessible surface: 646.888	Positive charged surface: 368.64	Negative charged surface: 278.248	Volume: 354.875
Hydrophobic surface: 512.809	Hydrophilic surface: 134.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.