MMsINC Database Search


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MMsINC code: MMs01289887

Type: Neutral
Formula: C₂₁H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1cc(C(C)C)c(O)c(c1)C(C)C

InChI:

InChI=1/C21H27NO4/c1-12(2)16-10-15(11-17(13(3)4)20(16)23)22-21(24)14-7-8-18(25-5)19(9-14)26-6/h7-13,23H,1-6H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.711 kcal/mol

Physical Properties
Molecular Weight: 357.45 g/mol	logS: -5.4755	SlogP: 4.9085	Reactive groups: 0

Topological Properties
Globularity: 0.0728877	Sterimol/B1: 2.51305	Sterimol/B2: 3.5696	Sterimol/B3: 4.68085
Sterimol/B4: 9.03686	Sterimol/L: 16.4386

Surface and Volume Properties
Accessible surface: 662.027	Positive charged surface: 486.398	Negative charged surface: 175.629	Volume: 361.125
Hydrophobic surface: 497.487	Hydrophilic surface: 164.54

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

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.