MMsINC Database Search


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MMsINC code: MMs00344989

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(CCCN1c2c(cccc2)C(=O)C1=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H17NO3/c23-20-18-8-3-4-9-19(18)22(21(20)24)12-5-13-25-17-11-10-15-6-1-2-7-16(15)14-17/h1-4,6-11,14H,5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3444 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.8591	SlogP: 3.8382	Reactive groups: 0

Topological Properties
Globularity: 0.0577531	Sterimol/B1: 3.6921	Sterimol/B2: 4.11082	Sterimol/B3: 4.18887
Sterimol/B4: 5.17019	Sterimol/L: 18.9668

Surface and Volume Properties
Accessible surface: 600.497	Positive charged surface: 322.93	Negative charged surface: 266.496	Volume: 320.625
Hydrophobic surface: 503.06	Hydrophilic surface: 97.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.