MMsINC Database Search


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MMsINC code: MMs00964910

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O=C1CC(Cc2[nH]c(C(OCCOC)=O)c(c12)C)c1ccc(cc1)CC

InChI:

InChI=1/C21H25NO4/c1-4-14-5-7-15(8-6-14)16-11-17-19(18(23)12-16)13(2)20(22-17)21(24)26-10-9-25-3/h5-8,16,22H,4,9-12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6211 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -3.88255	SlogP: 3.60136	Reactive groups: 0

Topological Properties
Globularity: 0.0369281	Sterimol/B1: 3.09783	Sterimol/B2: 3.36481	Sterimol/B3: 4.13619
Sterimol/B4: 8.75121	Sterimol/L: 18.5443

Surface and Volume Properties
Accessible surface: 660.278	Positive charged surface: 474.071	Negative charged surface: 186.207	Volume: 354.25
Hydrophobic surface: 527.194	Hydrophilic surface: 133.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.