MMsINC Database Search


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MMsINC code: MMs03520387

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

OC1(c2c(-c3c(cccc3)C1O)cc1c(c2)cccc1)C

InChI:

InChI=1/C19H16O2/c1-19(21)17-11-13-7-3-2-6-12(13)10-16(17)14-8-4-5-9-15(14)18(19)20/h2-11,18,20-21H,1H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.294 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -5.70723	SlogP: 4.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0830711	Sterimol/B1: 2.05759	Sterimol/B2: 2.82711	Sterimol/B3: 5.5329
Sterimol/B4: 7.23828	Sterimol/L: 14.0555

Surface and Volume Properties
Accessible surface: 484.286	Positive charged surface: 261.188	Negative charged surface: 207.14	Volume: 273.625
Hydrophobic surface: 392.442	Hydrophilic surface: 91.844

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.