MMsINC Database Search


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MMsINC code: MMs02254801

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

OC(c1cc2c(cc1CO)cccc2)c1ccccc1C

InChI:

InChI=1/C19H18O2/c1-13-6-2-5-9-17(13)19(21)18-11-15-8-4-3-7-14(15)10-16(18)12-20/h2-11,19-21H,12H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.675 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -5.04662	SlogP: 4.08412	Reactive groups: 0

Topological Properties
Globularity: 0.131236	Sterimol/B1: 3.73548	Sterimol/B2: 4.33767	Sterimol/B3: 4.33936
Sterimol/B4: 6.22954	Sterimol/L: 13.7808

Surface and Volume Properties
Accessible surface: 495.179	Positive charged surface: 266.62	Negative charged surface: 218.314	Volume: 281.125
Hydrophobic surface: 407.607	Hydrophilic surface: 87.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.