MMsINC Database Search


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MMsINC code: MMs02005016

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1C=C(C(=O)c2cc(CCCC)c(O)cc12)c1ncccc1

InChI:

InChI=1/C18H17NO3/c1-2-3-6-12-9-13-17(10-16(12)20)22-11-14(18(13)21)15-7-4-5-8-19-15/h4-5,7-11,20H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3314 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.49824	SlogP: 3.74597	Reactive groups: 1

Topological Properties
Globularity: 0.0294053	Sterimol/B1: 2.11604	Sterimol/B2: 3.33185	Sterimol/B3: 4.33226
Sterimol/B4: 6.47759	Sterimol/L: 17.5965

Surface and Volume Properties
Accessible surface: 544.433	Positive charged surface: 341.391	Negative charged surface: 203.042	Volume: 285.375
Hydrophobic surface: 438.801	Hydrophilic surface: 105.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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.