MMsINC Database Search


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MMsINC code: MMs02376813

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

OC(C(O)=O)(c1cc(cc(C)c1C)C)c1ccccc1

InChI:

InChI=1/C17H18O3/c1-11-9-12(2)13(3)15(10-11)17(20,16(18)19)14-7-5-4-6-8-14/h4-10,20H,1-3H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.146 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.3414	SlogP: 3.24386	Reactive groups: 0

Topological Properties
Globularity: 0.212048	Sterimol/B1: 3.9762	Sterimol/B2: 4.02495	Sterimol/B3: 4.65601
Sterimol/B4: 6.4397	Sterimol/L: 12.643

Surface and Volume Properties
Accessible surface: 479.358	Positive charged surface: 276.414	Negative charged surface: 202.944	Volume: 267.5
Hydrophobic surface: 377.795	Hydrophilic surface: 101.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02376814
NCID-ZINC01872785