MMsINC Database Search


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MMsINC code: MMs00450570

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(ccc(O)c2CNC(Cc2ccccc2)C(O)=O)C(C)=C(C)C1=O

InChI:

InChI=1/C21H21NO5/c1-12-13(2)21(26)27-19-15(12)8-9-18(23)16(19)11-22-17(20(24)25)10-14-6-4-3-5-7-14/h3-9,17,22-23H,10-11H2,1-2H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.204 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.32211	SlogP: 3.15647	Reactive groups: 0

Topological Properties
Globularity: 0.0631608	Sterimol/B1: 3.11686	Sterimol/B2: 3.89219	Sterimol/B3: 3.96222
Sterimol/B4: 7.82979	Sterimol/L: 16.0764

Surface and Volume Properties
Accessible surface: 604.156	Positive charged surface: 377.028	Negative charged surface: 227.128	Volume: 347.375
Hydrophobic surface: 442.488	Hydrophilic surface: 161.668

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.