MMsINC Database Search


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MMsINC code: MMs00607790

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

O(C(=O)Cc1ccccc1)c1cc(ccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4585 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.6169	SlogP: 2.65577	Reactive groups: 1

Topological Properties
Globularity: 0.0826588	Sterimol/B1: 2.32666	Sterimol/B2: 3.44441	Sterimol/B3: 3.6777
Sterimol/B4: 8.38075	Sterimol/L: 14.5004

Surface and Volume Properties
Accessible surface: 516.135	Positive charged surface: 331.356	Negative charged surface: 184.779	Volume: 261.5
Hydrophobic surface: 421.904	Hydrophilic surface: 94.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.