MMsINC Database Search


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MMsINC code: MMs02254794

Type: Neutral
Formula: C₁₉H₁₆O₂

SMILES:

O=C1C2CC(=O)c3cc(ccc3C2Cc2c1cccc2)C

InChI:

InChI=1/C19H16O2/c1-11-6-7-14-15-9-12-4-2-3-5-13(12)19(21)17(15)10-18(20)16(14)8-11/h2-8,15,17H,9-10H2,1H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3981 kcal/mol

Physical Properties
Molecular Weight: 276.335 g/mol	logS: -4.45711	SlogP: 3.72019	Reactive groups: 0

Topological Properties
Globularity: 0.0744507	Sterimol/B1: 2.73131	Sterimol/B2: 3.49751	Sterimol/B3: 3.70423
Sterimol/B4: 5.18315	Sterimol/L: 15.2015

Surface and Volume Properties
Accessible surface: 489.663	Positive charged surface: 271.8	Negative charged surface: 217.863	Volume: 269.625
Hydrophobic surface: 415.355	Hydrophilic surface: 74.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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.