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MMsINC code: MMs02253765

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

OC(=O)C(C(Cc1ccccc1)c1ccccc1)CC(O)=O

InChI:

InChI=1/C18H18O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,19,20)(H,21,22)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2203 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -3.06737	SlogP: 3.18837	Reactive groups: 0

Topological Properties
Globularity: 0.275711	Sterimol/B1: 3.4937	Sterimol/B2: 4.33023	Sterimol/B3: 4.97482
Sterimol/B4: 5.93137	Sterimol/L: 14.1826

Surface and Volume Properties
Accessible surface: 506.592	Positive charged surface: 297.997	Negative charged surface: 208.595	Volume: 286.625
Hydrophobic surface: 367.709	Hydrophilic surface: 138.883

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

MMs02253766
NCID-ZINC01600683