MMsINC Database Search


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MMsINC code: MMs00852417

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

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

InChI:

InChI=1/C21H25NO3/c1-12(2)11-25-21(24)20-14(4)19-17(22-20)9-16(10-18(19)23)15-7-5-13(3)6-8-15/h5-8,12,16,22H,9-11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.969 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.95544	SlogP: 4.35701	Reactive groups: 0

Topological Properties
Globularity: 0.0387954	Sterimol/B1: 2.8612	Sterimol/B2: 3.38673	Sterimol/B3: 4.1224
Sterimol/B4: 7.92061	Sterimol/L: 19.3908

Surface and Volume Properties
Accessible surface: 638.484	Positive charged surface: 417.401	Negative charged surface: 221.083	Volume: 345.625
Hydrophobic surface: 502.911	Hydrophilic surface: 135.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.