MMsINC Database Search


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MMsINC code: MMs02251439

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C(CC(Cc2ccccc2)(C(O)=O)C1=O)c1ccccc1

InChI:

InChI=1/C18H16O4/c19-16(20)18(11-13-7-3-1-4-8-13)12-15(22-17(18)21)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,20)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8401 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -3.57347	SlogP: 3.08377	Reactive groups: 0

Topological Properties
Globularity: 0.088229	Sterimol/B1: 2.97182	Sterimol/B2: 3.33822	Sterimol/B3: 4.28807
Sterimol/B4: 4.58988	Sterimol/L: 16.1083

Surface and Volume Properties
Accessible surface: 508.989	Positive charged surface: 283.843	Negative charged surface: 225.146	Volume: 279.375
Hydrophobic surface: 406.539	Hydrophilic surface: 102.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02251440
NCID-ZINC01597584