MMsINC Database Search


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MMsINC code: MMs02261378

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

OC12C(c3c(-c4c1cccc4)cccc3)C(C(O)=O)C(=O)C2

InChI:

InChI=1/C18H14O4/c19-14-9-18(22)13-8-4-3-6-11(13)10-5-1-2-7-12(10)16(18)15(14)17(20)21/h1-8,15-16,22H,9H2,(H,20,21)/t15-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2663 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -3.75514	SlogP: 2.6235	Reactive groups: 0

Topological Properties
Globularity: 0.217159	Sterimol/B1: 2.54462	Sterimol/B2: 3.77452	Sterimol/B3: 4.24281
Sterimol/B4: 8.68916	Sterimol/L: 11.425

Surface and Volume Properties
Accessible surface: 474.681	Positive charged surface: 242.696	Negative charged surface: 226.311	Volume: 265.375
Hydrophobic surface: 314.473	Hydrophilic surface: 160.208

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

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

MMs02261379
NCID-ZINC01610536