MMsINC Database Search


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MMsINC code: MMs00283069

Type: Neutral
Formula: C₂₀H₁₇NO₃

SMILES:

o1cccc1CNC(=O)CC1c2c(Oc3c1cccc3)cccc2

InChI:

InChI=1/C20H17NO3/c22-20(21-13-14-6-5-11-23-14)12-17-15-7-1-3-9-18(15)24-19-10-4-2-8-16(17)19/h1-11,17H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.667 kcal/mol

Physical Properties
Molecular Weight: 319.36 g/mol	logS: -5.18528	SlogP: 4.4901	Reactive groups: 0

Topological Properties
Globularity: 0.165946	Sterimol/B1: 2.40631	Sterimol/B2: 3.37152	Sterimol/B3: 4.5617
Sterimol/B4: 9.49889	Sterimol/L: 13.9934

Surface and Volume Properties
Accessible surface: 569.288	Positive charged surface: 325.325	Negative charged surface: 243.963	Volume: 305.625
Hydrophobic surface: 526.501	Hydrophilic surface: 42.787

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.