MMsINC Database Search


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MMsINC code: MMs01738401

Type: Neutral
Formula: C₂₁H₁₈O₄

SMILES:

O1c2c(cc(cc2)CC)C(=CC1=O)c1oc2c(ccc(OC)c2)c1C

InChI:

InChI=1/C21H18O4/c1-4-13-5-8-18-16(9-13)17(11-20(22)24-18)21-12(2)15-7-6-14(23-3)10-19(15)25-21/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.842 kcal/mol

Physical Properties
Molecular Weight: 334.371 g/mol	logS: -7.34673	SlogP: 4.48018	Reactive groups: 0

Topological Properties
Globularity: 0.0853816	Sterimol/B1: 2.55473	Sterimol/B2: 2.65358	Sterimol/B3: 5.05566
Sterimol/B4: 9.68396	Sterimol/L: 15.9372

Surface and Volume Properties
Accessible surface: 582.322	Positive charged surface: 365.498	Negative charged surface: 210.842	Volume: 322.75
Hydrophobic surface: 476.308	Hydrophilic surface: 106.014

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.