MMsINC Database Search


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MMsINC code: MMs02290328

Type: Neutral
Formula: C₂₀H₂₅NO₄

SMILES:

O(C)c1cc(ccc1OC)CCCNC(=O)Cc1ccccc1CO

InChI:

InChI=1/C20H25NO4/c1-24-18-10-9-15(12-19(18)25-2)6-5-11-21-20(23)13-16-7-3-4-8-17(16)14-22/h3-4,7-10,12,22H,5-6,11,13-14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3692 kcal/mol

Physical Properties
Molecular Weight: 343.423 g/mol	logS: -3.4954	SlogP: 2.75394	Reactive groups: 0

Topological Properties
Globularity: 0.0300538	Sterimol/B1: 2.54038	Sterimol/B2: 3.23875	Sterimol/B3: 4.35803
Sterimol/B4: 7.40256	Sterimol/L: 20.322

Surface and Volume Properties
Accessible surface: 667.336	Positive charged surface: 495.759	Negative charged surface: 171.577	Volume: 344.625
Hydrophobic surface: 555.524	Hydrophilic surface: 111.812

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.