MMsINC Database Search


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MMsINC code: MMs00058900

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

OC(Cc1ccccc1)C(O)CO

InChI:

InChI=1/C10H14O3/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-13H,6-7H2/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9477 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -0.81229	SlogP: -0.05683	Reactive groups: 0

Topological Properties
Globularity: 0.0817525	Sterimol/B1: 2.35689	Sterimol/B2: 3.59797	Sterimol/B3: 3.6268
Sterimol/B4: 3.77961	Sterimol/L: 13.213

Surface and Volume Properties
Accessible surface: 394.933	Positive charged surface: 252.86	Negative charged surface: 142.073	Volume: 183.125
Hydrophobic surface: 271.769	Hydrophilic surface: 123.164

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.