MMsINC Database Search


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MMsINC code: MMs01320126

Type: Neutral
Formula: C₂₆H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NC(c1ccccc1)c1ccccc1)=O)cccc2

InChI:

InChI=1/C26H21NO4/c28-23-16-21-14-8-7-13-20(21)15-22(23)26(30)31-17-24(29)27-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,25,28H,17H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.076 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -6.99091	SlogP: 4.7035	Reactive groups: 0

Topological Properties
Globularity: 0.0793963	Sterimol/B1: 2.9977	Sterimol/B2: 3.3184	Sterimol/B3: 6.45378
Sterimol/B4: 8.15469	Sterimol/L: 19.7044

Surface and Volume Properties
Accessible surface: 715.893	Positive charged surface: 389.562	Negative charged surface: 316.024	Volume: 398
Hydrophobic surface: 605.361	Hydrophilic surface: 110.532

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.