MMsINC Database Search


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MMsINC code: MMs02323710

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C)c1ccccc1CC(C(O)=O)C

InChI:

InChI=1/C11H14O3/c1-8(11(12)13)7-9-5-3-4-6-10(9)14-2/h3-6,8H,7H2,1-2H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8442 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -1.54982	SlogP: 1.95837	Reactive groups: 0

Topological Properties
Globularity: 0.113474	Sterimol/B1: 2.36023	Sterimol/B2: 3.68629	Sterimol/B3: 4.0625
Sterimol/B4: 6.29861	Sterimol/L: 11.6052

Surface and Volume Properties
Accessible surface: 399.927	Positive charged surface: 271.343	Negative charged surface: 128.584	Volume: 195.375
Hydrophobic surface: 291.146	Hydrophilic surface: 108.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02323711
NCID-ZINC01691698