MMsINC Database Search


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MMsINC code: MMs00838051

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)C)c1c2c3c(CCc3cc1)ccc2C(=O)C

InChI:

InChI=1/C16H14O3/c1-9(17)13-7-5-11-3-4-12-6-8-14(19-10(2)18)16(13)15(11)12/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.566 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.77435	SlogP: 3.06624	Reactive groups: 0

Topological Properties
Globularity: 0.0914497	Sterimol/B1: 2.18822	Sterimol/B2: 3.24288	Sterimol/B3: 4.77783
Sterimol/B4: 6.52451	Sterimol/L: 12.0241

Surface and Volume Properties
Accessible surface: 446.561	Positive charged surface: 258.181	Negative charged surface: 181.354	Volume: 245.125
Hydrophobic surface: 392.03	Hydrophilic surface: 54.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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.