MMsINC Database Search


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MMsINC code: MMs03068028

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cc(ccc1C)C

InChI:

InChI=1/C21H25NO3/c1-14-6-7-15(2)18(13-14)20(16-8-10-17(25-3)11-9-16)22-12-4-5-19(22)21(23)24/h6-11,13,19-20H,4-5,12H2,1-3H3,(H,23,24)/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.749 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.57067	SlogP: 4.04594	Reactive groups: 0

Topological Properties
Globularity: 0.336136	Sterimol/B1: 2.22949	Sterimol/B2: 2.9482	Sterimol/B3: 7.52321
Sterimol/B4: 8.78485	Sterimol/L: 13.8261

Surface and Volume Properties
Accessible surface: 572.865	Positive charged surface: 410.004	Negative charged surface: 162.861	Volume: 341
Hydrophobic surface: 508.047	Hydrophilic surface: 64.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.