MMsINC Database Search


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MMsINC code: MMs02435814

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

Oc1ccc(cc1CCCC(O)=O)C

InChI:

InChI=1/C11H14O3/c1-8-5-6-10(12)9(7-8)3-2-4-11(13)14/h5-7,12H,2-4H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.465 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.61141	SlogP: 2.10789	Reactive groups: 0

Topological Properties
Globularity: 0.0829486	Sterimol/B1: 2.17627	Sterimol/B2: 3.28237	Sterimol/B3: 3.43354
Sterimol/B4: 6.09722	Sterimol/L: 13.5991

Surface and Volume Properties
Accessible surface: 419.389	Positive charged surface: 263.289	Negative charged surface: 156.1	Volume: 193.75
Hydrophobic surface: 281.368	Hydrophilic surface: 138.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02435815
NCID-ZINC05064437