MMsINC Database Search


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MMsINC code: MMs01492833

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C23H21NO4/c1-16-2-4-17(5-3-16)14-24-22(26)15-28-23(27)20-8-6-18(7-9-20)19-10-12-21(25)13-11-19/h2-13,25H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8897 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.24543	SlogP: 4.10722	Reactive groups: 0

Topological Properties
Globularity: 0.0141883	Sterimol/B1: 3.6015	Sterimol/B2: 3.65788	Sterimol/B3: 4.09248
Sterimol/B4: 4.73067	Sterimol/L: 24.4274

Surface and Volume Properties
Accessible surface: 703.084	Positive charged surface: 394.737	Negative charged surface: 297.275	Volume: 365.375
Hydrophobic surface: 555.003	Hydrophilic surface: 148.081

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.