MMsINC Database Search


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MMsINC code: MMs00772433

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)Cc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C21H18O4/c1-2-24-20(22)17-12-10-15(11-13-17)14-25-21(23)19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,2,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6487 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -6.12133	SlogP: 4.6399	Reactive groups: 0

Topological Properties
Globularity: 0.0412622	Sterimol/B1: 2.15701	Sterimol/B2: 3.97309	Sterimol/B3: 5.07215
Sterimol/B4: 5.5443	Sterimol/L: 20.5474

Surface and Volume Properties
Accessible surface: 627.977	Positive charged surface: 365.777	Negative charged surface: 251.005	Volume: 324.5
Hydrophobic surface: 531.407	Hydrophilic surface: 96.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.