MMsINC Database Search


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MMsINC code: MMs02308704

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1CC(O)(C(c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c17-15-14(12-7-3-1-4-8-12)16(18,11-19-15)13-9-5-2-6-10-13/h1-10,14,18H,11H2/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6291 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.41684	SlogP: 2.5263	Reactive groups: 0

Topological Properties
Globularity: 0.217056	Sterimol/B1: 3.1944	Sterimol/B2: 3.3648	Sterimol/B3: 5.3814
Sterimol/B4: 5.5413	Sterimol/L: 13.2245

Surface and Volume Properties
Accessible surface: 457.335	Positive charged surface: 246.742	Negative charged surface: 210.592	Volume: 244.5
Hydrophobic surface: 377.604	Hydrophilic surface: 79.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.