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MMsINC code: MMs02269278

Type: Ionized
Formula: C₁₉H₁₆O₄-2

SMILES:

O=C([O-])C(\C(=C\c1ccc(cc1)C)\c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C19H18O4/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/h2-11,17H,12H2,1H3,(H,20,21)(H,22,23)/p-2/b16-11+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9793 kcal/mol

Physical Properties
Molecular Weight: 308.333 g/mol	logS: -4.5801	SlogP: 1.04172	Reactive groups: 0

Topological Properties
Globularity: 0.160633	Sterimol/B1: 3.90091	Sterimol/B2: 4.17054	Sterimol/B3: 4.46936
Sterimol/B4: 6.29751	Sterimol/L: 15.1164

Surface and Volume Properties
Accessible surface: 541.302	Positive charged surface: 281.069	Negative charged surface: 260.233	Volume: 300.5
Hydrophobic surface: 384.265	Hydrophilic surface: 157.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02269277
NCID-ZINC01621321