MMsINC Database Search


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MMsINC code: MMs02315189

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C)c1ccc(cc1)\C=C(\C(O)=O)/C

InChI:

InChI=1/C11H12O3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1503 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.92743	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0617031	Sterimol/B1: 2.4087	Sterimol/B2: 3.38294	Sterimol/B3: 4.21507
Sterimol/B4: 4.26702	Sterimol/L: 13.0138

Surface and Volume Properties
Accessible surface: 396.814	Positive charged surface: 270.368	Negative charged surface: 126.446	Volume: 189.625
Hydrophobic surface: 312.425	Hydrophilic surface: 84.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.