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MMsINC code: MMs02254000

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

OC(=O)C(C(Cc1ccc(cc1)C)c1ccccc1)CC(O)=O

InChI:

InChI=1/C19H20O4/c1-13-7-9-14(10-8-13)11-16(15-5-3-2-4-6-15)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2773 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -3.54129	SlogP: 3.49679	Reactive groups: 0

Topological Properties
Globularity: 0.120062	Sterimol/B1: 3.27401	Sterimol/B2: 3.51181	Sterimol/B3: 3.85496
Sterimol/B4: 7.58097	Sterimol/L: 14.698

Surface and Volume Properties
Accessible surface: 545.339	Positive charged surface: 337.516	Negative charged surface: 207.823	Volume: 305
Hydrophobic surface: 391.81	Hydrophilic surface: 153.529

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

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

MMs02254001
NCID-ZINC01600915