MMsINC Database Search


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MMsINC code: MMs00492280

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

O(c1cc2c3c([nH]c2cc1)C(=O)CCC3)c1ccccc1

InChI:

InChI=1/C18H15NO2/c20-17-8-4-7-14-15-11-13(9-10-16(15)19-18(14)17)21-12-5-2-1-3-6-12/h1-3,5-6,9-11,19H,4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8641 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.18288	SlogP: 4.47917	Reactive groups: 0

Topological Properties
Globularity: 0.0800911	Sterimol/B1: 2.99021	Sterimol/B2: 3.23101	Sterimol/B3: 4.74967
Sterimol/B4: 6.31631	Sterimol/L: 15.3712

Surface and Volume Properties
Accessible surface: 510.192	Positive charged surface: 301.531	Negative charged surface: 203.625	Volume: 268.625
Hydrophobic surface: 436.14	Hydrophilic surface: 74.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.