MMsINC Database Search


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MMsINC code: MMs00063225

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC1(c2c(-c3c1cccc3)cccc2)C(OCC)=O

InChI:

InChI=1/C16H14O3/c1-2-19-15(17)16(18)13-9-5-3-7-11(13)12-8-4-6-10-14(12)16/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8498 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.44006	SlogP: 2.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0802583	Sterimol/B1: 3.03199	Sterimol/B2: 3.9898	Sterimol/B3: 5.09242
Sterimol/B4: 6.43361	Sterimol/L: 13.2168

Surface and Volume Properties
Accessible surface: 478.503	Positive charged surface: 270.171	Negative charged surface: 197.542	Volume: 246.5
Hydrophobic surface: 395.626	Hydrophilic surface: 82.877

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