MMsINC Database Search


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MMsINC code: MMs02371857

Type: Neutral
Formula: C₂₁H₁₈O₃

SMILES:

O1C(c2c(cccc2)C1=O)C1Cc2c(c3CCCCc3cc2)C1=O

InChI:

InChI=1/C21H18O3/c22-19-17(20-15-7-3-4-8-16(15)21(23)24-20)11-13-10-9-12-5-1-2-6-14(12)18(13)19/h3-4,7-10,17,20H,1-2,5-6,11H2/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5604 kcal/mol

Physical Properties
Molecular Weight: 318.372 g/mol	logS: -5.80485	SlogP: 3.92751	Reactive groups: 0

Topological Properties
Globularity: 0.078674	Sterimol/B1: 2.50554	Sterimol/B2: 3.87266	Sterimol/B3: 5.02233
Sterimol/B4: 5.60046	Sterimol/L: 16.2898

Surface and Volume Properties
Accessible surface: 534.232	Positive charged surface: 327.198	Negative charged surface: 207.034	Volume: 305.375
Hydrophobic surface: 445.596	Hydrophilic surface: 88.636

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.