MMsINC Database Search


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MMsINC code: MMs01746627

Type: Neutral
Formula: C₁₇H₁₄O₄

SMILES:

O1c2cc(OCc3ccccc3OC)ccc2C=CC1=O

InChI:

InChI=1/C17H14O4/c1-19-15-5-3-2-4-13(15)11-20-14-8-6-12-7-9-17(18)21-16(12)10-14/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5398 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -4.63966	SlogP: 3.4728	Reactive groups: 0

Topological Properties
Globularity: 0.00533954	Sterimol/B1: 2.37711	Sterimol/B2: 2.37849	Sterimol/B3: 2.55815
Sterimol/B4: 7.38916	Sterimol/L: 16.0503

Surface and Volume Properties
Accessible surface: 521.441	Positive charged surface: 312.856	Negative charged surface: 208.585	Volume: 268.125
Hydrophobic surface: 446.706	Hydrophilic surface: 74.735

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.