MMsINC Database Search


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MMsINC code: MMs02312207

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(Cc1ccccc1)C(OCC=C)=O

InChI:

InChI=1/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6827 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.33966	SlogP: 2.7922	Reactive groups: 0

Topological Properties
Globularity: 0.0631639	Sterimol/B1: 2.54461	Sterimol/B2: 3.25877	Sterimol/B3: 4.17091
Sterimol/B4: 4.21786	Sterimol/L: 15.2115

Surface and Volume Properties
Accessible surface: 435.282	Positive charged surface: 250.986	Negative charged surface: 184.296	Volume: 195.625
Hydrophobic surface: 308.35	Hydrophilic surface: 126.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.