MMsINC Database Search


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MMsINC code: MMs00964913

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3496 kcal/mol

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

Topological Properties
Globularity: 0.0344892	Sterimol/B1: 3.04986	Sterimol/B2: 4.22386	Sterimol/B3: 4.70216
Sterimol/B4: 6.81472	Sterimol/L: 19.7849

Surface and Volume Properties
Accessible surface: 666.215	Positive charged surface: 479.566	Negative charged surface: 186.648	Volume: 352
Hydrophobic surface: 531.352	Hydrophilic surface: 134.863

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.