MMsINC Database Search


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MMsINC code: MMs02043763

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\c1ccccc1OC

InChI:

InChI=1/C18H16O4/c1-3-21-13-8-9-14-16(11-13)22-17(18(14)19)10-12-6-4-5-7-15(12)20-2/h4-11H,3H2,1-2H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.188 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.97646	SlogP: 3.7101	Reactive groups: 1

Topological Properties
Globularity: 0.00953451	Sterimol/B1: 2.60677	Sterimol/B2: 2.72325	Sterimol/B3: 3.65825
Sterimol/B4: 6.44527	Sterimol/L: 17.9147

Surface and Volume Properties
Accessible surface: 556.783	Positive charged surface: 363.74	Negative charged surface: 193.043	Volume: 284.75
Hydrophobic surface: 475.116	Hydrophilic surface: 81.667

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.