MMsINC Database Search


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MMsINC code: MMs02874825

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OCc1cc(ccc1)-c1ccc(cc1)CC(=O)C(O)=O

InChI:

InChI=1/C16H14O4/c17-10-12-2-1-3-14(8-12)13-6-4-11(5-7-13)9-15(18)16(19)20/h1-8,17H,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5869 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -3.9445	SlogP: 2.30847	Reactive groups: 0

Topological Properties
Globularity: 0.0363579	Sterimol/B1: 2.4839	Sterimol/B2: 3.19538	Sterimol/B3: 3.21244
Sterimol/B4: 5.99027	Sterimol/L: 16.2242

Surface and Volume Properties
Accessible surface: 507.808	Positive charged surface: 277.956	Negative charged surface: 218.781	Volume: 255.125
Hydrophobic surface: 311.299	Hydrophilic surface: 196.509

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02874826
PUBCHEM-ZINC02135451