MMsINC Database Search


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MMsINC code: MMs00287687

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

OC1(c2c(-c3c1cccc3)cccc2)C(OCCC)=O

InChI:

InChI=1/C17H16O3/c1-2-11-20-16(18)17(19)14-9-5-3-7-12(14)13-8-4-6-10-15(13)17/h3-10,19H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8145 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.64183	SlogP: 3.1676	Reactive groups: 0

Topological Properties
Globularity: 0.0689874	Sterimol/B1: 2.4505	Sterimol/B2: 4.55844	Sterimol/B3: 5.35196
Sterimol/B4: 6.3868	Sterimol/L: 14.2945

Surface and Volume Properties
Accessible surface: 511.949	Positive charged surface: 295.92	Negative charged surface: 205.175	Volume: 263.625
Hydrophobic surface: 429.642	Hydrophilic surface: 82.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.