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MMsINC code: MMs00552199

Type: Neutral
Formula: C₂₁H₂₀O₄

SMILES:

O(C(=O)C1C(C(O)=O)C(C=CC1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C21H20O4/c1-25-21(24)19-17(15-10-6-3-7-11-15)13-12-16(18(19)20(22)23)14-8-4-2-5-9-14/h2-13,16-19H,1H3,(H,22,23)/t16-,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3577 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.57003	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.125629	Sterimol/B1: 2.12407	Sterimol/B2: 3.47278	Sterimol/B3: 4.12179
Sterimol/B4: 7.25121	Sterimol/L: 15.8553

Surface and Volume Properties
Accessible surface: 560.484	Positive charged surface: 368.672	Negative charged surface: 191.812	Volume: 325.125
Hydrophobic surface: 470.508	Hydrophilic surface: 89.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00552200
CHEMBLOCK-ZINC04462281