MMsINC Database Search


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MMsINC code: MMs00634681

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

Oc1cc2c(n(c(C)c2C(OC)=O)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0106 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.19974	SlogP: 3.73954	Reactive groups: 0

Topological Properties
Globularity: 0.0608036	Sterimol/B1: 3.21299	Sterimol/B2: 3.51451	Sterimol/B3: 4.39028
Sterimol/B4: 6.59071	Sterimol/L: 15.0494

Surface and Volume Properties
Accessible surface: 549.164	Positive charged surface: 334.653	Negative charged surface: 209.676	Volume: 288.625
Hydrophobic surface: 459.723	Hydrophilic surface: 89.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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.