MMsINC Database Search


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MMsINC code: MMs00832359

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2)C(C)=C(C)C1=O

InChI:

InChI=1/C20H16O4/c1-11-12(2)20(21)24-19-9-18-16(8-15(11)19)17(10-23-18)13-5-4-6-14(7-13)22-3/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0644 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -7.04044	SlogP: 4.8208	Reactive groups: 0

Topological Properties
Globularity: 0.0396686	Sterimol/B1: 2.23447	Sterimol/B2: 3.10876	Sterimol/B3: 3.65514
Sterimol/B4: 7.56223	Sterimol/L: 16.8912

Surface and Volume Properties
Accessible surface: 553.395	Positive charged surface: 325.409	Negative charged surface: 222.991	Volume: 302.5
Hydrophobic surface: 471.66	Hydrophilic surface: 81.735

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.