MMsINC Database Search


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MMsINC code: MMs02299061

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

OC=1C(=O)C(CCCC=1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H22O2/c22-20-18(14-16-8-3-1-4-9-16)12-7-13-19(21(20)23)15-17-10-5-2-6-11-17/h1-6,8-11,18,23H,7,12-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0443 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -4.27435	SlogP: 4.65304	Reactive groups: 1

Topological Properties
Globularity: 0.187661	Sterimol/B1: 3.30137	Sterimol/B2: 3.95868	Sterimol/B3: 4.1207
Sterimol/B4: 6.61218	Sterimol/L: 14.0356

Surface and Volume Properties
Accessible surface: 548.574	Positive charged surface: 342.251	Negative charged surface: 206.323	Volume: 318.375
Hydrophobic surface: 503.479	Hydrophilic surface: 45.095

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02299062
NCID-ZINC01662234