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MMsINC code: MMs00849488

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

O=C1CCC(C(O)=O)(C1C)c1ccccc1

InChI:

InChI=1/C13H14O3/c1-9-11(14)7-8-13(9,12(15)16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8743 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -1.81244	SlogP: 2.008	Reactive groups: 0

Topological Properties
Globularity: 0.283522	Sterimol/B1: 2.28834	Sterimol/B2: 2.64253	Sterimol/B3: 5.047
Sterimol/B4: 6.50647	Sterimol/L: 10.9423

Surface and Volume Properties
Accessible surface: 397.898	Positive charged surface: 225.657	Negative charged surface: 172.241	Volume: 208.5
Hydrophobic surface: 269.994	Hydrophilic surface: 127.904

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

MMs00849489
CHEMDIV-ZINC00328224