MMsINC Database Search


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MMsINC code: MMs03380310

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1C=C(c2c(cc3c(c4c(cc3)cccc4)c2)C1O)C

InChI:

InChI=1/C19H16O2/c1-11-8-18(20)19(21)17-9-13-7-6-12-4-2-3-5-14(12)16(13)10-15(11)17/h2-10,18-21H,1H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.703 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.66774	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0491494	Sterimol/B1: 2.05688	Sterimol/B2: 2.85864	Sterimol/B3: 4.37693
Sterimol/B4: 7.83184	Sterimol/L: 14.1195

Surface and Volume Properties
Accessible surface: 499.033	Positive charged surface: 281.523	Negative charged surface: 195.232	Volume: 272.5
Hydrophobic surface: 397.82	Hydrophilic surface: 101.213

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

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.