MMsINC Database Search


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MMsINC code: MMs00019771

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2099 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.3467	SlogP: 3.4873	Reactive groups: 0

Topological Properties
Globularity: 0.111524	Sterimol/B1: 2.75281	Sterimol/B2: 2.8565	Sterimol/B3: 3.68191
Sterimol/B4: 8.07368	Sterimol/L: 13.2044

Surface and Volume Properties
Accessible surface: 480.042	Positive charged surface: 293.978	Negative charged surface: 186.063	Volume: 244.75
Hydrophobic surface: 431.821	Hydrophilic surface: 48.221

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.