MMsINC Database Search


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MMsINC code: MMs01580432

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC(C)c1ccc(cc1)CC(C)C)=O

InChI:

InChI=1/C21H25NO4/c1-14(2)12-16-4-6-17(7-5-16)15(3)22-20(24)13-26-21(25)18-8-10-19(23)11-9-18/h4-11,14-15,23H,12-13H2,1-3H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0873 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -5.69192	SlogP: 3.72037	Reactive groups: 0

Topological Properties
Globularity: 0.0469786	Sterimol/B1: 2.52728	Sterimol/B2: 3.58943	Sterimol/B3: 3.7795
Sterimol/B4: 7.46867	Sterimol/L: 21.516

Surface and Volume Properties
Accessible surface: 669.728	Positive charged surface: 421.21	Negative charged surface: 248.518	Volume: 359.25
Hydrophobic surface: 484.325	Hydrophilic surface: 185.403

Pharmacophoric Properties
Hydrogen bond donors: 2	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.