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MMsINC code: MMs02177302

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

O(C)c1cc2c(cc1)C(C)C(CC2)C(O)=O

InChI:

InChI=1/C13H16O3/c1-8-11-6-4-10(16-2)7-9(11)3-5-12(8)13(14)15/h4,6-8,12H,3,5H2,1-2H3,(H,14,15)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2862 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.43692	SlogP: 2.44567	Reactive groups: 0

Topological Properties
Globularity: 0.0462319	Sterimol/B1: 2.20885	Sterimol/B2: 2.53828	Sterimol/B3: 3.41964
Sterimol/B4: 6.59319	Sterimol/L: 14.4499

Surface and Volume Properties
Accessible surface: 421.963	Positive charged surface: 295.823	Negative charged surface: 126.14	Volume: 216.375
Hydrophobic surface: 311.161	Hydrophilic surface: 110.802

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

MMs02177303
MDPI-ZINC03844068