MMsINC Database Search


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MMsINC code: MMs03520384

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1(c2c(C=CC1O)cc1c(c3c(cc1)cccc3)c2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.697 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.66455	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0475201	Sterimol/B1: 2.38294	Sterimol/B2: 3.44219	Sterimol/B3: 3.74189
Sterimol/B4: 7.3659	Sterimol/L: 13.8686

Surface and Volume Properties
Accessible surface: 489.272	Positive charged surface: 270.1	Negative charged surface: 197.004	Volume: 274
Hydrophobic surface: 382.284	Hydrophilic surface: 106.988

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.