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MMsINC code: MMs02177300

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2633 kcal/mol

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

Topological Properties
Globularity: 0.0764339	Sterimol/B1: 2.25626	Sterimol/B2: 2.39449	Sterimol/B3: 4.30117
Sterimol/B4: 5.70628	Sterimol/L: 14.0574

Surface and Volume Properties
Accessible surface: 427.147	Positive charged surface: 295.361	Negative charged surface: 131.786	Volume: 216
Hydrophobic surface: 315.947	Hydrophilic surface: 111.2

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

MMs02177301
MDPI-ZINC03844067