MMsINC Database Search


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MMsINC code: MMs01788315

Type: Neutral
Formula: C₂₃H₂₃NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCCC)=O)C(=CC1=O)CC

InChI:

InChI=1/C23H23NO5/c1-3-11-27-23(26)16-5-7-17(8-6-16)24-13-19-20(28-14-24)10-9-18-15(4-2)12-21(25)29-22(18)19/h5-10,12H,3-4,11,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.439 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -6.12736	SlogP: 4.5887	Reactive groups: 0

Topological Properties
Globularity: 0.0166207	Sterimol/B1: 2.8032	Sterimol/B2: 3.15769	Sterimol/B3: 3.58653
Sterimol/B4: 6.99748	Sterimol/L: 21.2861

Surface and Volume Properties
Accessible surface: 669.347	Positive charged surface: 428.317	Negative charged surface: 241.03	Volume: 372
Hydrophobic surface: 499.003	Hydrophilic surface: 170.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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.