MMsINC Database Search


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MMsINC code: MMs02091501

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O1c2c(C(=O)CC1c1ccccc1)c(O)cc(OC)c2

InChI:

InChI=1/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2741 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.22726	SlogP: 3.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0529883	Sterimol/B1: 2.3578	Sterimol/B2: 3.14516	Sterimol/B3: 3.523
Sterimol/B4: 6.56612	Sterimol/L: 15.432

Surface and Volume Properties
Accessible surface: 493.345	Positive charged surface: 317.282	Negative charged surface: 176.063	Volume: 253.375
Hydrophobic surface: 400.549	Hydrophilic surface: 92.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.