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MMsINC code: MMs02544467

Type: Neutral
Formula: C₂₃H₂₃NO₅S

SMILES:

s1c(cc(NC(OC(C)(C)C)=O)c1C(O)=O)-c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C23H23NO5S/c1-23(2,3)29-22(27)24-18-13-19(30-20(18)21(25)26)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-13H,14H2,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0274 kcal/mol

Physical Properties
Molecular Weight: 425.505 g/mol	logS: -6.63495	SlogP: 6.3057	Reactive groups: 0

Topological Properties
Globularity: 0.0316375	Sterimol/B1: 2.35843	Sterimol/B2: 2.79855	Sterimol/B3: 4.91401
Sterimol/B4: 9.95906	Sterimol/L: 20.3917

Surface and Volume Properties
Accessible surface: 724.148	Positive charged surface: 403.657	Negative charged surface: 320.49	Volume: 397
Hydrophobic surface: 541.537	Hydrophilic surface: 182.611

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02544468
OAKWOOD-ZINC02528642