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MMsINC code: MMs01224988

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

o1c(ccc1COc1cc2CCCc2cc1)C(O)=O

InChI:

InChI=1/C15H14O4/c16-15(17)14-7-6-13(19-14)9-18-12-5-4-10-2-1-3-11(10)8-12/h4-8H,1-3,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5311 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.43807	SlogP: 3.31184	Reactive groups: 0

Topological Properties
Globularity: 0.059032	Sterimol/B1: 2.64726	Sterimol/B2: 3.28208	Sterimol/B3: 4.2511
Sterimol/B4: 5.14412	Sterimol/L: 16.613

Surface and Volume Properties
Accessible surface: 503.309	Positive charged surface: 305.61	Negative charged surface: 197.699	Volume: 243.5
Hydrophobic surface: 377.718	Hydrophilic surface: 125.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01224989
ENAMINE-ZINC00133424