MMsINC Database Search


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MMsINC code: MMs02682833

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(=O)C)c1cc2cc(n(c2cc1)-c1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7595 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.10994	SlogP: 3.87282	Reactive groups: 0

Topological Properties
Globularity: 0.0476876	Sterimol/B1: 2.19587	Sterimol/B2: 2.57933	Sterimol/B3: 4.07128
Sterimol/B4: 7.85969	Sterimol/L: 17.3114

Surface and Volume Properties
Accessible surface: 549.341	Positive charged surface: 344.381	Negative charged surface: 199.093	Volume: 291.75
Hydrophobic surface: 492.441	Hydrophilic surface: 56.9

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.