MMsINC Database Search


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MMsINC code: MMs01038555

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)C(Oc1ccc(cc1)C(C)C)C)cccc2

InChI:

InChI=1/C22H25NO5/c1-14(2)16-9-11-17(12-10-16)27-15(3)21(24)23-13-20(22(25)26-4)28-19-8-6-5-7-18(19)23/h5-12,14-15,20H,13H2,1-4H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.256 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.76466	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0433373	Sterimol/B1: 3.30847	Sterimol/B2: 4.68637	Sterimol/B3: 6.51929
Sterimol/B4: 6.64965	Sterimol/L: 17.979

Surface and Volume Properties
Accessible surface: 672.549	Positive charged surface: 438.669	Negative charged surface: 233.88	Volume: 372.375
Hydrophobic surface: 542.398	Hydrophilic surface: 130.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.