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MMsINC code: MMs01793511

Type: Neutral
Formula: C₁₉H₁₄O₄

SMILES:

O\1c2c(ccc(OC)c2)C(=O)/C/1=C\C=1COc2c(C=1)cccc2

InChI:

InChI=1/C19H14O4/c1-21-14-6-7-15-17(10-14)23-18(19(15)20)9-12-8-13-4-2-3-5-16(13)22-11-12/h2-10H,11H2,1H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.713 kcal/mol

Physical Properties
Molecular Weight: 306.317 g/mol	logS: -5.3135	SlogP: 3.6302	Reactive groups: 1

Topological Properties
Globularity: 0.00927191	Sterimol/B1: 2.33407	Sterimol/B2: 2.76908	Sterimol/B3: 2.82349
Sterimol/B4: 6.85459	Sterimol/L: 17.6977

Surface and Volume Properties
Accessible surface: 535.427	Positive charged surface: 329.342	Negative charged surface: 206.085	Volume: 285.375
Hydrophobic surface: 461.684	Hydrophilic surface: 73.743

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

MMs01793512
IBS-ZINC02133647