MMsINC Database Search


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MMsINC code: MMs00840049

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1cccc1C(CC(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H14O3/c1-10-4-6-11(7-5-10)12(9-14(15)16)13-3-2-8-17-13/h2-8,12H,9H2,1H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8996 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.16562	SlogP: 3.19462	Reactive groups: 0

Topological Properties
Globularity: 0.160025	Sterimol/B1: 3.29755	Sterimol/B2: 4.00134	Sterimol/B3: 4.55632
Sterimol/B4: 4.81751	Sterimol/L: 12.4854

Surface and Volume Properties
Accessible surface: 457.944	Positive charged surface: 260.912	Negative charged surface: 197.031	Volume: 229.375
Hydrophobic surface: 369.897	Hydrophilic surface: 88.047

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00840050
CHEMDIV-ZINC00209106