MMsINC Database Search


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MMsINC code: MMs02746577

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C21H25NO5/c1-13-16-12-20(27-5)19(26-4)10-14(16)8-9-22(13)21(23)15-6-7-17(24-2)18(11-15)25-3/h6-7,10-13H,8-9H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.676 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -3.90552	SlogP: 3.57597	Reactive groups: 0

Topological Properties
Globularity: 0.195346	Sterimol/B1: 2.65187	Sterimol/B2: 5.18403	Sterimol/B3: 6.59469
Sterimol/B4: 6.75515	Sterimol/L: 17.0141

Surface and Volume Properties
Accessible surface: 621.973	Positive charged surface: 489.95	Negative charged surface: 132.023	Volume: 359
Hydrophobic surface: 542.164	Hydrophilic surface: 79.809

Pharmacophoric Properties
Hydrogen bond donors: 0	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.