MMsINC Database Search


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MMsINC code: MMs00840047

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8415 kcal/mol

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

Topological Properties
Globularity: 0.160135	Sterimol/B1: 3.30322	Sterimol/B2: 4.00091	Sterimol/B3: 4.55447
Sterimol/B4: 4.82056	Sterimol/L: 12.5483

Surface and Volume Properties
Accessible surface: 456.015	Positive charged surface: 260.77	Negative charged surface: 195.246	Volume: 227.625
Hydrophobic surface: 368.337	Hydrophilic surface: 87.678

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

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Ions/Tautomers related molecules

MMs00840048
CHEMDIV-ZINC00209103