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MMsINC code: MMs02672482

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C)c1cc2c(cc1)c(ccc2)CCCC(O)=O

InChI:

InChI=1/C15H16O3/c1-18-13-8-9-14-11(5-3-7-15(16)17)4-2-6-12(14)10-13/h2,4,6,8-10H,3,5,7H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.461 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.74115	SlogP: 3.25567	Reactive groups: 0

Topological Properties
Globularity: 0.0662936	Sterimol/B1: 2.01784	Sterimol/B2: 3.26943	Sterimol/B3: 3.57491
Sterimol/B4: 8.51534	Sterimol/L: 14.1072

Surface and Volume Properties
Accessible surface: 478.171	Positive charged surface: 305.527	Negative charged surface: 162.667	Volume: 243.375
Hydrophobic surface: 368.777	Hydrophilic surface: 109.394

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

MMs02672483
PUBCHEM-ZINC00393198