MMsINC Database Search


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MMsINC code: MMs02325125

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CCC

InChI:

InChI=1/C11H14O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7343 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.09305	SlogP: 1.7687	Reactive groups: 0

Topological Properties
Globularity: 0.118589	Sterimol/B1: 3.1363	Sterimol/B2: 3.46116	Sterimol/B3: 4.02008
Sterimol/B4: 5.3336	Sterimol/L: 12.1658

Surface and Volume Properties
Accessible surface: 425.864	Positive charged surface: 268.255	Negative charged surface: 157.609	Volume: 197.5
Hydrophobic surface: 328.494	Hydrophilic surface: 97.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.